Summary
IMPPAT Phytochemical identifier: IMPHY010267
Phytochemical name: cinchonain Ib
Synonymous chemical names:cinchonain ib
External chemical identifiers:CID:442675, ChEMBL:CHEMBL251476, ChEBI:3702, SureChEMBL:SCHEMBL1769333
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)OInChI:
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-/m1/s1InChIKey:
LKCOZWLUAKSRQM-UMAWSMADSA-NDeepSMILES:
O=COcccO)ccc6[C@H]C%10)cccccc6)O))O)))))))O[C@@H][C@@H]C6)O))cccccc6)O))OFunctional groups:
CO, cO, cOC, cOC(C)=O
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)c2c(ccc3c2OC(c2ccccc2)CC3)O1Scaffold Graph/Node level:
OC1CC(C2CCCCC2)C2C(CCC3CCC(C4CCCCC4)OC32)O1Scaffold Graph level:
CC1CC2CCC3CCC(C4CCCCC4)CC3C2C(C2CCCCC2)C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire 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
Chemical structure download