Summary

IMPPAT Phytochemical identifier: IMPHY001416

Phytochemical name: Kurarinol

Synonymous chemical names:
kurarinol

External chemical identifiers:
CID:44563198, ChEMBL:CHEMBL455667, ChEBI:81093, ZINC:ZINC000013817026, MolPort-039-338-650

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Chemical structure information

SMILES:
COc1cc(O)c(c2c1C(=O)C[C@H](O2)c1ccc(cc1O)O)C[C@H](C(=C)C)CCC(O)(C)C

InChI:
InChI=1S/C26H32O7/c1-14(2)15(8-9-26(3,4)31)10-18-20(29)12-23(32-5)24-21(30)13-22(33-25(18)24)17-7-6-16(27)11-19(17)28/h6-7,11-12,15,22,27-29,31H,1,8-10,13H2,2-5H3/t15-,22+/m1/s1

InChIKey:
XMUPAAIHKAIUSU-QRQCRPRQSA-N

DeepSMILES:
COcccO)ccc6C=O)C[C@H]O6)cccccc6O)))O))))))))))C[C@H]C=C)C))CCCO)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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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: Flavanones

NP-Likeness score: 2.37

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Chemical structure download