Summary

IMPPAT Phytochemical identifier: IMPHY001017

Phytochemical name: Lappaol B

Synonymous chemical names:
lappaol b

External chemical identifiers:
CID:46173977, ChEBI:81274, ZINC:ZINC000056874735, FDASRS:E9QPE836PM

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Chemical structure information

SMILES:
COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(c(c2)OC)OC)cc2c1O[C@@H]([C@H]2CO)c1ccc(c(c1)OC)O

InChI:
InChI=1S/C31H34O9/c1-35-25-8-5-17(12-27(25)37-3)9-20-16-39-31(34)21(20)10-18-11-22-23(15-32)29(40-30(22)28(13-18)38-4)19-6-7-24(33)26(14-19)36-2/h5-8,11-14,20-21,23,29,32-33H,9-10,15-16H2,1-4H3/t20-,21+,23-,29+/m0/s1

InChIKey:
KNSPNZVXPUCWMJ-WHNHDLKRSA-N

DeepSMILES:
COcccC[C@H]C=O)OC[C@@H]5Ccccccc6)OC)))OC)))))))))))))ccc6O[C@@H][C@H]5CO)))cccccc6)OC)))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC(Cc2ccccc2)C1Cc1ccc2c(c1)CC(c1ccccc1)O2

Scaffold Graph/Node level:
OC1OCC(CC2CCCCC2)C1CC1CCC2OC(C3CCCCC3)CC2C1

Scaffold Graph level:
CC1CCC(CC2CCCCC2)C1CC1CCC2CC(C3CCCCC3)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Dibenzylbutyrolactone lignans, Neolignans

NP-Likeness score: 1.67

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Chemical structure download