Kaempferol 3-glucoside (Compound)

Go to Compound classification

ID	2482
Name	Kaempferol 3-glucoside
Synonyms	Astragalin
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE002482 (Kaempferol 3-glucoside) 3D Structure for EE002482 (Kaempferol 3-glucoside) 5282102 -OEChem-09042108253D 52 55 0 1 0 0 0 0 0999 V2000 1.1523 1.8936 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8724 0.0082 -1.3449 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1571 2.0928 -0.8873 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1176 3.5288 1.3960 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6695 -0.4180 -1.2915 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0789 3.4190 1.9278 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9903 -1.6153 0.3154 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 1.8797 -1.6112 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6317 2.6715 -1.2394 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4995 -0.3334 1.0609 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9262 -5.5296 0.7048 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0126 1.6755 -0.1414 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3108 2.9265 0.3873 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0859 0.8610 -1.0442 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9432 2.5738 0.9770 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7208 0.6462 -0.3908 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1743 3.8200 1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3872 -0.2163 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7255 -1.3443 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4168 0.8328 -1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7535 0.5449 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9708 -0.6699 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2309 -2.4411 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7917 1.4707 -0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2303 -0.9675 0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 -2.4543 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.4665 -0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0503 1.1710 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2695 -0.0456 0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9155 -3.4922 1.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2638 -4.5044 -0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0425 -4.5173 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 1.0620 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2029 3.6506 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9741 1.3556 -2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0507 1.9235 1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8354 0.0042 0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9848 4.4855 0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6998 4.3798 2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8499 2.6255 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 4.4304 1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0446 -0.9226 -1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5417 2.9195 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3966 -1.9167 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9155 -1.6688 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2418 -3.4702 -1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8639 1.8861 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5148 -3.4916 2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3585 -5.3000 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7196 2.7745 -1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4723 -1.2139 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -5.3783 1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 40 1 0 0 0 0 4 13 1 0 0 0 0 4 41 1 0 0 0 0 5 14 1 0 0 0 0 5 42 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 8 20 2 0 0 0 0 9 24 1 0 0 0 0 9 50 1 0 0 0 0 10 29 1 0 0 0 0 10 51 1 0 0 0 0 11 32 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 44 1 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 27 31 2 0 0 0 0 27 46 1 0 0 0 0 28 29 2 0 0 0 0 28 47 1 0 0 0 0 30 32 2 0 0 0 0 30 48 1 0 0 0 0 31 32 1 0 0 0 0 31 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5282102 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 50 41 3 43 30 37 48 31 49 33 40 4 36 32 38 22 39 8 45 5 27 47 12 34 6 2 35 19 42 13 44 24 26 23 25 28 15 46 29 21 17 20 7 16 18 14 11 10 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 45 1 -0.56 10 -0.53 11 -0.53 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.09 19 0.05 2 -0.36 20 0.47 21 0.09 22 0.08 23 0.03 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.68 30 -0.15 31 -0.15 32 0.08 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.45 51 0.45 52 0.45 6 -0.68 7 -0.16 8 -0.57 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 19 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 6 1 12 13 14 15 16 rings 6 21 22 24 25 28 29 rings 6 23 26 27 30 31 32 rings 6 7 18 19 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 57 > <PUBCHEM_CONFORMER_ID> 0050993600000001 > <PUBCHEM_MMFF94_ENERGY> 102.6254 > <PUBCHEM_FEATURE_SELFOVERLAP> 96.528 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 17618765290650650882 10165383 225 18336273443285990253 10290309 65 18409157836241186260 11014199 57 17619633484225554738 12156800 1 11271671524431862810 12160290 23 17320969172064703214 12422481 6 17969481763429018130 12633257 1 18051393365295910440 12741549 16 17623546680463118083 12788726 201 17400931795229495934 131258 43 17911242715797886606 13140716 1 18337952418979400203 14028597 1 18059585645850131880 140371 6 17403455174509602991 14114211 68 18116741593135470220 14790565 3 18263089970863568124 14955137 171 18267576902129187298 15230672 131 18263363746240211956 15475509 84 17907872704089553713 15927050 60 18339082700360092342 17980427 26 18270665545917597940 20028762 73 18050296065929985847 20642791 13 17765430237680759214 21033648 29 18197217168397271817 21120745 212 17476649676872622206 21304303 172 17405420001651314263 21796203 349 17979101313367765755 21927370 108 17616827526029962034 22182313 1 17749669589738553719 23558518 356 17620185872595399804 23559900 14 17973998458506943951 3298306 158 18410009927181032702 3411729 13 18260832570480931411 3418910 222 17758681049892165058 5265222 85 18189070840356416692 5385378 56 18410583868293225273 6442390 28 18264772240727886916 6679774 75 18114731708125626122 81228 2 17398943263782962910 9777508 108 17908141328080554394 > <PUBCHEM_SHAPE_MULTIPOLES> 593.98 9.3 6.57 1.41 10.38 6.22 0.15 -4.89 0.87 -8.96 2.33 -0.38 -0.53 0.69 > <PUBCHEM_SHAPE_SELFOVERLAP> 1306.578 > <PUBCHEM_SHAPE_VOLUME> 316 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
CAS number	480-10-4
PubChem ID	5282102
ChEBI ID	30200
FooDB ID	FDB016478
HMDB ID	HMDB0037429

Chemical data

MolDBi data

IUPAC Name	5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
Traditional IUPAC Name	astragalin
Formula	C21H20O11
InChI	InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1
InChI Key	JPUKWEQWGBDDQB-QSOFNFLRSA-N
Molecular weight	448.3769
Exact mass	448.100561482
SMILES	OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.
Kingdom	Organic compounds
Super Class	Phenylpropanoids and polyketides
Class	Flavonoids
Sub Class	Flavonoid glycosides
Direct Parent	Flavonoid-3-O-glycosides
Alternative Parents	4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Flavones Hexoses Chromones O-glycosyl compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Pyranones and derivatives Oxanes Benzene and substituted derivatives Vinylogous acids Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Acetals Polyols Organic oxides Primary alcohols Hydrocarbon derivatives

Publications with Kaempferol 3-glucoside

ID	Title	First author	Authors	Year	Journal	Volume	Issue	Pages	PubMed ID	DOI	Study design	No. of Biomarkers	No. of Intake values	No. of Concentration values	No. of Reproducibility values	No. of Correlation values	No. of Metabolomic associations	No. of Microbiota associations	No. of Cancer associations

Biomarker data

Measurements of Kaempferol 3-glucoside in biospecimens

Concentration values

ID	Parent ID	Depth	Subject group	Population	Country	Cohort	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Measurement size	Detected (nb)	Detected (%)	Detected only?	Arithmethic mean	Arithmethic SD	Geometric mean	Geometric SD	Min	Min (detected)	Percentile_05	Percentile_10	Percentile_25	Median	Percentile_75	Percentile_90	Percentile_95	Max	Interquartile range	Mean 95% CI lower	Mean 95% CI upper	GMean 95% CI lower	GMean 95% CI upper	Unit	Converted arithmetic mean	Converted geometric mean	Converted median	Converted unit	Adjustment type	Adjusted on	Regressed on	Expressed as	Publication

Reproducibility values

ID	Excretion ID	Subject group	Population	Country	Cohort	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Arithmetic mean	Geometric mean	Median	Unit	Adjusted on	Reproducibility size	ICC	ICC 95% CI lower	ICC 95% CI upper	CV% WS	CV% BS	VAR WS	VAR BS	Publication

Associations of Kaempferol 3-glucoside with exposures

Correlation values

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	Intake Time definition	Intake Assessment method	Intake	Intake detail	Supplement intakes included?	Intake Arithmetic mean	Intake Geometric mean	Intake Median	Intake Unit	Intake Adjusted on	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Biomarker Arithmetic mean	Biomarker Geometric mean	Biomarker Median	Biomarker Unit	Biomarker Adjusted on	Correlation size	Correlation type	Correlation value	Correlation 95% CI lower	Correlation 95% CI upper	Correlation p-value	Significant?	Measurement adjustment	Deattenuated?	Covariates	Publication

Metabolomic associations

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	No. of subjects	Intake Assessment method	Intake	Intervention dose	Biospecimen	Analytical method	Biomarker	Structural identification	Feature selection	Area under curve	Sensitivity	Specificity	PLS-DA VIP	Beta coefficient	Beta coefficient p-value	ANOVA p-value	Publication

Microbiota associations

ID	Biomarker	Experimental evidence	Organism	Biospecimen	Antibiotic	Bacterial source	Substrate	Publication

Associations of Kaempferol 3-glucoside with cancer risk

Cancer associations

ID	Excretion ID	Subject group	Population	Country	Cohort	No. of subjects	No. of cases	No. of controls	Biospecimen	Analytical method	Biomarker	Biomarker detail	Cancer	Study design	Publication

Exposure data

Measurements of Kaempferol 3-glucoside exposures in populations

Intake values

ID	Parent ID	Depth	Subject group	Population	Country	Cohort	Intake Time definition	Intake assessment tool	Intake food coverage	Intake time coverage	Intake Assessment method	Intake	Intake detail	Food description	Supplement intakes included?	Measurement size	Detected (nb)	Detected (%)	Detected only?	Arithmethic mean	Arithmethic SD	Geometric mean	Geometric SD	Min	Min (detected)	Percentile_05	Percentile_10	Percentile_25	Median	Percentile_75	Percentile_90	Percentile_95	Max	Interquartile range	Mean 95% CI lower	Mean 95% CI upper	GMean 95% CI lower	GMean 95% CI upper	Unit	Converted arithmetic mean	Converted geometric mean	Converted median	Converted unit	Adjustment type	Adjusted on	Regressed on	Expressed as	Publication

Associations of Kaempferol 3-glucoside exposures with biomarkers

Correlation values

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	Intake Time definition	Intake Assessment method	Intake	Intake detail	Supplement intakes included?	Intake Arithmetic mean	Intake Geometric mean	Intake Median	Intake Unit	Intake Adjusted on	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Biomarker Arithmetic mean	Biomarker Geometric mean	Biomarker Median	Biomarker Unit	Biomarker Adjusted on	Correlation size	Correlation type	Correlation value	Correlation 95% CI lower	Correlation 95% CI upper	Correlation p-value	Significant?	Measurement adjustment	Deattenuated?	Covariates	Publication