Isorhamnetin (Compound)

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ID	44
Name	Isorhamnetin
Synonyms
Structure	MOL SDF PDB SMILES InChI Structure for EE000044 (Isorhamnetin) 3D Structure for EE000044 (Isorhamnetin) Mrv1652309272007452D 23 25 0 0 0 0 999 V2000 9999.6614 9997.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.0876 9998.5361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.805210002.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.232010001.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.2367 9997.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9996.807810000.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.236710000.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.5222 9999.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.5221 9998.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.2366 9998.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.517710001.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.803210001.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.088710001.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.088510000.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.8030 9999.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.517710000.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.662310000.1883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.9478 9999.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.9478 9998.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.6623 9998.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.3768 9998.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.3768 9999.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.091710002.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 8 6 1 0 0 0 0 10 5 1 0 0 0 0 12 3 1 0 0 0 0 11 4 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 1 20 2 0 0 0 0 22 14 1 0 0 0 0 21 2 1 0 0 0 0 18 7 2 0 0 0 0 10 19 2 0 0 0 0 3 23 1 0 0 0 0 M END > <DATABASE_ID> EE000044 > <DATABASE_NAME> test > <SMILES> COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 > <INCHI_IDENTIFIER> InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 > <INCHI_KEY> IZQSVPBOUDKVDZ-UHFFFAOYSA-N > <FORMULA> C16H12O7 > <MOLECULAR_WEIGHT> 316.2623 > <EXACT_MASS> 316.058302738 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 35 > <JCHEM_AVERAGE_POLARIZABILITY> 30.57793899979265 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one > <ALOGPS_LOGP> 1.96 > <JCHEM_LOGP> 2.30219352 > <ALOGPS_LOGS> -3.33 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 7.911190018691145 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.381413988597494 > <JCHEM_PKA_STRONGEST_BASIC> -3.954837655837035 > <JCHEM_POLAR_SURFACE_AREA> 116.45000000000002 > <JCHEM_REFRACTIVITY> 81.34450000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.49e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> isorhamnetin > <JCHEM_VEBER_RULE> 0 $$$$
Description	Can coelute with tamarixetin.
Classification	Compounds > Chemical entities > Organic compounds > Phenylpropanoids and polyketides > Flavonoids > Flavones > Flavonols
CAS number	480-19-3
PubChem ID	5281654
ChEBI ID	6052
FooDB ID	FDB000604
HMDB ID	HMDB0002655

Chemical data

MolDBi data

IUPAC Name	3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one
Traditional IUPAC Name	isorhamnetin
Formula	C16H12O7
InChI	InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
InChI Key	IZQSVPBOUDKVDZ-UHFFFAOYSA-N
Molecular weight	316.2623
Exact mass	316.058302738
SMILES	COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.
Kingdom	Organic compounds
Super Class	Phenylpropanoids and polyketides
Class	Flavonoids
Sub Class	Flavones
Direct Parent	Flavonols
Alternative Parents	3'-O-methylated flavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Chromones Methoxyphenols Phenoxy compounds Methoxybenzenes Anisoles 1-hydroxy-2-unsubstituted benzenoids Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Vinylogous acids Heteroaromatic compounds Oxacyclic compounds Polyols Organic oxides Hydrocarbon derivatives

Publications with Isorhamnetin

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 Isorhamnetin 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 Isorhamnetin 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 Isorhamnetin 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 Isorhamnetin 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 Isorhamnetin 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