Summary

IMPPAT Phytochemical identifier: IMPHY001089

Phytochemical name: Theasinensin A

Synonymous chemical names:
theasinensin a

External chemical identifiers:
CID:442543, ChEMBL:CHEMBL349197, ChEBI:9518, SureChEMBL:SCHEMBL449649

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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]1OC(=O)c1cc(O)c(c(c1)O)O)O)O)O

InChI:
InChI=1S/C44H34O22/c45-15-5-21(47)17-11-31(65-43(61)13-1-23(49)35(55)24(50)2-13)41(63-29(17)7-15)19-9-27(53)37(57)39(59)33(19)34-20(10-28(54)38(58)40(34)60)42-32(12-18-22(48)6-16(46)8-30(18)64-42)66-44(62)14-3-25(51)36(56)26(52)4-14/h1-10,31-32,41-42,45-60H,11-12H2/t31-,32-,41-,42-/m1/s1

InChIKey:
YUULFXAQUWEYNP-GXAWFILRSA-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]%10OC=O)cccO)ccc6)O))O))))))))))O)))))))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1Cc2ccccc2OC1c1ccccc1-c1ccccc1C1Oc2ccccc2CC1OC(=O)c1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2CCCCC2OC1C1CCCCC1C1CCCCC1C1OC2CCCCC2CC1OC(O)C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCCCC2CC1C1CCCCC1C1CCCCC1C1CC2CCCCC2CC1CC(C)C1CCCCC1)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: 0.964

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Chemical structure download