Summary

IMPPAT Phytochemical identifier: IMPHY010362

Phytochemical name: cinchonain Ic

Synonymous chemical names:
cinchonain ic

External chemical identifiers:
CID:21676383, ChEMBL:CHEMBL251633, ZINC:ZINC000014926821

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Chemical structure information

SMILES:
O=C1C[C@H](c2ccc(c(c2)O)O)c2c(O1)c1C[C@@H](O)[C@H](Oc1cc2O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C24H20O9/c25-14-3-1-10(5-16(14)27)12-8-21(31)33-24-13-7-19(30)23(11-2-4-15(26)17(28)6-11)32-20(13)9-18(29)22(12)24/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19-,23-/m1/s1

InChIKey:
AKZBEMDOKOHIFM-UMAWSMADSA-N

DeepSMILES:
O=CC[C@H]cccccc6)O))O)))))ccO6)cC[C@@H]O)[C@H]Oc6cc%10O)))))cccccc6)O))O

Functional groups:
CO, cO, cOC, cOC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)c2ccc3c(c2O1)CCC(c1ccccc1)O3

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)C2CCC3OC(C4CCCCC4)CCC3C2O1

Scaffold Graph level:
CC1CC(C2CCCCC2)C2CCC3CC(C4CCCCC4)CCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavan-3-ols

NP-Likeness score: 1.726

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Chemical structure download