Summary

IMPPAT Phytochemical identifier: IMPHY000833

Phytochemical name: Theasinensin C

Synonymous chemical names:
theasinensin c

External chemical identifiers:
CID:467317, ChEMBL:CHEMBL264042, ChEBI:136611, ZINC:ZINC000027757497

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Chemical structure information

SMILES:
Oc1cc2O[C@@H]([C@@H](Cc2c(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/C30H26O14/c31-9-1-15(33)11-5-19(37)29(43-21(11)3-9)13-7-17(35)25(39)27(41)23(13)24-14(8-18(36)26(40)28(24)42)30-20(38)6-12-16(34)2-10(32)4-22(12)44-30/h1-4,7-8,19-20,29-42H,5-6H2/t19-,20-,29-,30-/m1/s1

InChIKey:
JPBGHWKYWUEIOT-XYTTVBAYSA-N

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

Functional groups:
CO, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCC(c1ccccc1-c1ccccc1C1CCc3ccccc3O1)O2

Scaffold Graph/Node level:
C1CCC2OC(C3CCCCC3C3CCCCC3C3CCC4CCCCC4O3)CCC2C1

Scaffold Graph level:
C1CCC2CC(C3CCCCC3C3CCCCC3C3CCC4CCCCC4C3)CCC2C1

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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: Proanthocyanins

NP-Likeness score: 1.326

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Chemical structure download