Summary

IMPPAT Phytochemical identifier: IMPHY000752

Phytochemical name: Theasinensin B

Synonymous chemical names:
theasinensin b

External chemical identifiers:
CID:467315, ChEMBL:CHEMBL159548, ChEBI:136610, ZINC:ZINC000008214976, SureChEMBL:SCHEMBL5097745

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Chemical structure information

SMILES:
Oc1cc2O[C@@H]([C@@H](Cc2c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1c1c(cc(c(c1O)O)O)[C@H]1Oc2cc(O)cc(c2C[C@H]1O)O)O)O

InChI:
InChI=1S/C37H30O18/c38-12-3-18(40)14-7-24(46)35(53-25(14)5-12)16-8-22(44)31(48)33(50)28(16)29-17(9-23(45)32(49)34(29)51)36-27(10-15-19(41)4-13(39)6-26(15)54-36)55-37(52)11-1-20(42)30(47)21(43)2-11/h1-6,8-9,24,27,35-36,38-51H,7,10H2/t24-,27-,35-,36-/m1/s1

InChIKey:
CTVAVEOYQKVFFY-DUSGSIEYSA-N

DeepSMILES:
OcccO[C@@H][C@@H]Cc6cc%10)O))))OC=O)cccO)ccc6)O))O))))))))cccO)ccc6cccccc6O))O))O)))[C@H]OcccO)ccc6C[C@H]%10O))))O)))))))))))O))O

Functional groups:
CO, cC(=O)OC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1Cc2ccccc2OC1c1ccccc1-c1ccccc1C1CCc2ccccc2O1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2CCCCC2OC1C1CCCCC1C1CCCCC1C1CCC2CCCCC2O1)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCCCC2CC1C1CCCCC1C1CCCCC1C1CCC2CCCCC2C1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

ClassyFire Subclass: Complex tannins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavan-3-ols, Proanthocyanins

NP-Likeness score: 1.389

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Chemical structure download