This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

(3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(3S,4R)-2-(3,4-dihydroxyphenyl)-4-[(3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

PubChem CID: 101236698

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 442.0
Hydrogen Bond Donor Count 20.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC(C2CCC3CCCC(C4CC(C5CCCCC5)CC5C4CCCC5C4CC(C5CCCCC5)CC5C(C6CC(C7CCCCC7)CC7CCCCC76)CCCC54)C3C2)CC1
Np Classifier Class Proanthocyanins
Deep Smiles OcccO)ccc6)OC[C@H][C@@H]6ccO)cccc6OCcccccc6)O))O)))))[C@H][C@@H]6ccO)cccc6OCcccccc6)O))O)))))[C@H][C@@H]6ccO)cccc6OC[C@H]C6)O))cccccc6)O))O)))))))))O))))))O))))))O))))))O))))))O))))))O))cccccc6)O))O
Heavy Atom Count 84.0
Classyfire Class Flavonoids
Scaffold Graph Node Level C1CCC(C2CC(C3CCCC4C(C5CCCC6C(C7CCCC8CCC(C9CCCCC9)OC87)CC(C7CCCCC7)OC65)CC(C5CCCCC5)OC34)C3CCCCC3O2)CC1
Classyfire Subclass Biflavonoids and polyflavonoids
Isotope Atom Count 0.0
Molecular Complexity 2210.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(3S,4R)-2-(3,4-dihydroxyphenyl)-4-[(3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 4.3
Gsk 4 400 Rule False
Molecular Formula C60H50O24
Scaffold Graph Node Bond Level c1ccc(C2CC(c3cccc4c3OC(c3ccccc3)CC4c3cccc4c3OC(c3ccccc3)CC4c3cccc4c3OC(c3ccccc3)CC4)c3ccccc3O2)cc1
Prediction Swissadme 0.0
Inchi Key QFLMUASKTWGRQE-CPKTYMGRSA-N
Silicos It Class Poorly soluble
Fcsp3 0.2
Logs -3.693
Rotatable Bond Count 7.0
Logd 2.132
Synonyms catechin tetramer
Esol Class Poorly soluble
Functional Groups CO, cO, cOC
Compound Name (3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(3S,4R)-2-(3,4-dihydroxyphenyl)-4-[(3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Prediction Hob Swissadme 0.0
Exact Mass 1154.27
Formal Charge 0.0
Monoisotopic Mass 1154.27
Hydrogen Bond Acceptor Count 24.0
Molecular Weight 1155.0
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -9.64588034285715
Inchi InChI=1S/C60H50O24/c61-23-13-34(71)42-41(14-23)81-55(20-2-6-26(63)31(68)10-20)51(78)48(42)44-36(73)17-38(75)46-50(53(80)57(83-59(44)46)22-4-8-28(65)33(70)12-22)47-39(76)18-37(74)45-49(52(79)56(84-60(45)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-40(77)54(82-58(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,40,48-57,61-80H,15H2/t40-,48-,49+,50-,51-,52-,53-,54?,55?,56?,57?/m0/s1
Smiles C1[C@@H](C(OC2=C1C(=CC(=C2[C@H]3[C@@H](C(OC4=C3C(=CC(=C4[C@H]5[C@@H](C(OC6=C(C(=CC(=C56)O)O)[C@H]7[C@@H](C(OC8=CC(=CC(=C78)O)O)C9=CC(=C(C=C9)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
Nring 12.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Flavonoids

Back to Browse   Back to Home