1-(3,4-Dihydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)propan-2-ol (Compound)

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ID	2438
Name	1-(3,4-Dihydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)propan-2-ol
Synonyms
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE002438 (1-(3,4-Dihydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)propan-2-ol) 3D Structure for EE002438 (1-(3,4-Dihydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)propan-2-ol) 21722175 -OEChem-10111921163D 37 38 0 1 0 0 0 0 0999 V2000 -0.0471 -1.7265 0.1244 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8746 -2.4707 -0.1244 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2140 2.1900 -1.0398 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2245 -1.5865 1.0285 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8396 0.7771 1.7106 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8817 1.1011 1.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 -0.5059 -0.6164 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3095 -0.4842 -1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2322 -0.4100 -1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5179 -0.1476 -0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4617 -0.0142 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2423 -1.1664 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9094 1.1818 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2818 -0.9923 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7916 1.3344 -0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3585 -0.8556 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0256 1.4925 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4317 -0.6220 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7502 0.4738 0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9416 1.7047 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7616 0.7266 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0135 0.3175 0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4634 -1.4487 -1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2326 0.2508 -2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4054 -1.3665 -2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0610 0.3277 -2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0239 -2.0435 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1597 2.1064 -1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0480 -2.4633 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9241 -1.6488 1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 2.5262 0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1863 2.7590 0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4919 -3.0321 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6313 3.0397 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8408 -2.4590 0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2190 -0.0467 2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9483 2.0714 1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 29 1 0 0 0 0 2 12 1 0 0 0 0 2 33 1 0 0 0 0 3 13 1 0 0 0 0 3 34 1 0 0 0 0 4 18 1 0 0 0 0 4 35 1 0 0 0 0 5 19 1 0 0 0 0 5 36 1 0 0 0 0 6 21 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 15 20 2 0 0 0 0 15 28 1 0 0 0 0 16 19 2 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 21 2 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21722175 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 51 60 68 106 72 39 50 82 52 31 54 8 94 73 58 109 46 83 107 86 71 25 93 64 105 34 59 29 30 108 84 62 67 70 9 85 55 19 48 66 63 14 101 95 69 98 21 44 33 61 90 102 87 26 42 56 57 65 12 78 22 53 100 77 35 104 45 38 96 97 47 49 16 15 89 92 20 36 81 10 99 75 4 40 17 24 32 103 41 28 6 23 3 18 11 79 13 1 91 7 74 88 27 5 43 76 37 80 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.68 10 -0.14 11 -0.14 12 0.08 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.53 20 -0.15 21 0.08 27 0.15 28 0.15 29 0.4 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.45 34 0.45 35 0.45 36 0.45 37 0.45 4 -0.53 5 -0.53 6 -0.53 7 0.28 8 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 2 donor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 6 10 12 13 16 17 19 rings 6 11 14 15 18 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 180 > <PUBCHEM_CONFORMER_ID> 014B743F00000002 > <PUBCHEM_MMFF94_ENERGY> 52.3702 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.68 > <PUBCHEM_SHAPE_FINGERPRINT> 10354089 29 18412263943603926900 10498660 4 15051729798197541111 11545043 162 16153695514399192604 11796584 16 12468351354135572609 12363563 72 14923946743066440991 12403259 118 18412263952262823245 12507557 5 18334005095163643749 12596602 18 17749102314130962712 12633257 1 17967810591574892842 12670546 177 10592045751977810265 12788726 201 15554455063038134506 12892183 10 18410571760437597886 12925494 130 17976259037503093585 13583140 156 17895740834094780559 13668630 136 12685095878080233585 13675066 3 18411416172456454262 13914758 101 17385994063020671549 14341114 176 18336834091284211437 14341114 328 18337398222448714789 14528608 73 10735872876628733112 14576447 43 8070035493201413820 14849402 71 18189335848397748772 15188451 53 17458340892582641723 15210252 30 14476961220550141242 15238133 3 18343023324332354316 15475509 84 17843673362805110456 15575132 122 14189030929900573667 16752209 62 13045928119167638733 17349148 13 15647345138727118307 17870717 6 7925916993499901641 1813 80 16443350853425696878 18222031 100 16153713141235288079 18785283 64 18041844046879593804 19050596 39 18334581248030791927 19377110 9 18200307844349076655 193927 3 13334738981460782032 19784866 34 16415480449864751623 200 152 11746934278444172878 20871999 31 11024107650979995269 21065199 12 18409449150618187151 21637258 2 14057263291664055752 21792934 111 18261400993288415273 21859007 373 17460870688729304797 22646028 1 14273456968060381431 23402655 69 11383842588295739014 23557571 272 14907890647806910829 23559900 14 18127434292403039343 2838139 119 15480110649004371632 2871803 45 9439400233511403588 29717793 49 11963388531345279330 312425 54 18114467773409567443 3421961 26 18266457595213532246 3472631 163 16486966327910717064 351380 3 13479136791565126361 38570 142 17972339540595910012 4259306 186 12757422835155085344 465052 167 14273747239082648251 5104073 3 18411706448369956267 543358 83 10375604693189921974 5924683 9 18339358673667975071 59682541 52 10015589342371815177 7970288 3 14057002715180926681 960060 61 10087643693144886176 > <PUBCHEM_SHAPE_MULTIPOLES> 396.95 13.39 1.95 1.29 4.07 0.04 -0.01 -2.58 7.35 -0.35 0.02 -0.21 -0.1 0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 851.216 > <PUBCHEM_SHAPE_VOLUME> 219.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Cinnamylphenols
CAS number
PubChem ID	21722175
ChEBI ID
FooDB ID
HMDB ID

Chemical data

MolDBi data

IUPAC Name	2-[3-(3,4-dihydroxyphenyl)-2-hydroxypropyl]benzene-1,3,5-triol
Traditional IUPAC Name	2-[3-(3,4-dihydroxyphenyl)-2-hydroxypropyl]benzene-1,3,5-triol
Formula	C15H16O6
InChI	InChI=1S/C15H16O6/c16-9(3-8-1-2-12(18)15(21)4-8)5-11-13(19)6-10(17)7-14(11)20/h1-2,4,6-7,9,16-21H,3,5H2
InChI Key	OFUFTNROAPAIQL-UHFFFAOYSA-N
Molecular weight	292.287
Exact mass	292.094688235
SMILES	OC(CC1=CC(O)=C(O)C=C1)CC1=C(O)C=C(O)C=C1O

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as cinnamylphenols. These are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups.
Kingdom	Organic compounds
Super Class	Phenylpropanoids and polyketides
Class	Linear 1,3-diarylpropanoids
Sub Class	Cinnamylphenols
Direct Parent	Cinnamylphenols
Alternative Parents	Phloroglucinols and derivatives Catechols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Secondary alcohols Polyols Hydrocarbon derivatives

Publications with 1-(3,4-Dihydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)propan-2-ol

Biomarker data

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