Summary

IMPPAT Phytochemical identifier: IMPHY014309

Phytochemical name: (3,4,8,10-tetrahydroxy-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-2-yl)methyl 3,4,5-trihydroxybenzoate

Synonymous chemical names:
11-o-galloyl bergenin

External chemical identifiers:
CID:14464334, ChEBI:81153

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Chemical structure information

SMILES:
COc1c(O)cc2c(c1O)C1OC(COC(=O)c3cc(O)c(c(c3)O)O)C(C(C1OC2=O)O)O

InChI:
InChI=1S/C21H20O13/c1-31-17-10(24)4-7-12(15(17)27)18-19(34-21(7)30)16(28)14(26)11(33-18)5-32-20(29)6-2-8(22)13(25)9(23)3-6/h2-4,11,14,16,18-19,22-28H,5H2,1H3

InChIKey:
CDRRULDABVKKHU-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6O))COCCOC=O)cccO)ccc6)O))O))))))))CCC6OC%10=O))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC1CCC2OC(=O)c3ccccc3C2O1)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1CCC2OC(O)C3CCCCC3C2O1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCC2CC(C)C3CCCCC3C2C1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Isocoumarins

NP-Likeness score: 1.903

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Chemical structure download