Summary

IMPPAT Phytochemical identifier: IMPHY010258

Phytochemical name: Cinchonain-Ib

Synonymous chemical names:
cinchonain ia

External chemical identifiers:
CID:10456516, ChEMBL:CHEMBL401058, ZINC:ZINC000005838202, SureChEMBL:SCHEMBL1918126

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Chemical structure information

SMILES:
O=C1Oc2cc(O)c3c(c2[C@@H](C1)c1ccc(c(c1)O)O)O[C@@H]([C@@H](C3)O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C24H20O9/c25-14-3-1-10(5-17(14)28)12-8-21(31)32-20-9-16(27)13-7-19(30)23(33-24(13)22(12)20)11-2-4-15(26)18(29)6-11/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19+,23+/m0/s1

InChIKey:
LKCOZWLUAKSRQM-IBUUURQNSA-N

DeepSMILES:
O=COcccO)ccc6[C@@H]C%10)cccccc6)O))O)))))))O[C@@H][C@@H]C6)O))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)c2c(ccc3c2OC(c2ccccc2)CC3)O1

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)C2C(CCC3CCC(C4CCCCC4)OC32)O1

Scaffold Graph level:
CC1CC2CCC3CCC(C4CCCCC4)CC3C2C(C2CCCCC2)C1

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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: 1.713

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Chemical structure download