Summary

IMPPAT Phytochemical identifier: IMPHY003672

Phytochemical name: cinchonain IIa

Synonymous chemical names:
cinchonain iia

External chemical identifiers:
CID:11765545, ChEMBL:CHEMBL491581, ZINC:ZINC000085648724

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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]([C@H]3c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C39H32O15/c40-19-4-1-14(7-23(19)44)17-11-30(50)52-29-13-27(48)33-34(35(51)37(54-39(33)31(17)29)16-3-6-21(42)25(46)9-16)32-26(47)12-22(43)18-10-28(49)36(53-38(18)32)15-2-5-20(41)24(45)8-15/h1-9,12-13,17,28,34-37,40-49,51H,10-11H2/t17-,28-,34+,35-,36-,37-/m1/s1

InChIKey:
NWZBNZUABGSPSN-WRYDCQAKSA-N

DeepSMILES:
O=COcccO)ccc6[C@H]C%10)cccccc6)O))O)))))))O[C@@H][C@@H][C@H]6ccO)cccc6O[C@@H][C@@H]C6)O))cccccc6)O))O)))))))))O))))))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)CC3c2cccc3c2OC(c2ccccc2)CC3)O1

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)C2C(CCC3C(C4CCCC5CCC(C6CCCCC6)OC54)CC(C4CCCCC4)OC32)O1

Scaffold Graph level:
CC1CC2CCC3C(C4CCCC5CCC(C6CCCCC6)CC54)CC(C4CCCCC4)CC3C2C(C2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Biflavonoids and polyflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Proanthocyanins

NP-Likeness score: 1.464

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Chemical structure download