Summary

IMPPAT Phytochemical identifier: IMPHY007016

Phytochemical name: Lappaol F

Synonymous chemical names:
lappaol f

External chemical identifiers:
CID:73425459, ZINC:ZINC000085644746, FDASRS:5CE539C44W

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Chemical structure information

SMILES:
OC[C@H]1c2cc(C[C@H]3C(=O)OC[C@@H]3Cc3cc(OC)c4c(c3)[C@H](CO)[C@H](O4)c3ccc(c(c3)OC)O)cc(c2O[C@@H]1c1ccc(c(c1)OC)O)OC

InChI:
InChI=1S/C40H42O12/c1-46-32-15-22(5-7-30(32)43)36-28(17-41)26-11-20(13-34(48-3)38(26)51-36)9-24-19-50-40(45)25(24)10-21-12-27-29(18-42)37(52-39(27)35(14-21)49-4)23-6-8-31(44)33(16-23)47-2/h5-8,11-16,24-25,28-29,36-37,41-44H,9-10,17-19H2,1-4H3/t24-,25+,28-,29-,36+,37+/m0/s1

InChIKey:
YXNKOCZXAVTXTG-NYGVLQSXSA-N

DeepSMILES:
OC[C@H]cccC[C@H]C=O)OC[C@@H]5CcccOC))ccc6)[C@H]CO))[C@H]O5)cccccc6)OC)))O)))))))))))))))))))ccc6O[C@@H]9cccccc6)OC)))O))))))))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC(Cc2ccc3c(c2)CC(c2ccccc2)O3)C1Cc1ccc2c(c1)CC(c1ccccc1)O2

Scaffold Graph/Node level:
OC1OCC(CC2CCC3OC(C4CCCCC4)CC3C2)C1CC1CCC2OC(C3CCCCC3)CC2C1

Scaffold Graph level:
CC1CCC(CC2CCC3CC(C4CCCCC4)CC3C2)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: 1.273

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Chemical structure download