Summary

IMPPAT Phytochemical identifier: IMPHY014264

Phytochemical name: Lappaphen-a

Synonymous chemical names:
lappaphen a, lappaphen-a

External chemical identifiers:
CID:13856336

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Chemical structure information

SMILES:
CC#Cc1ccc(s1)c1ccc(s1)C(=O)C[C@@]1(O)C(=O)O[C@H]2C1CCC(=C)[C@@H]1[C@@H]2C(=C)CC1

InChI:
InChI=1S/C27H26O4S2/c1-4-5-17-8-11-22(32-17)23-13-12-21(33-23)20(28)14-27(30)19-10-7-15(2)18-9-6-16(3)24(18)25(19)31-26(27)29/h8,11-13,18-19,24-25,30H,2-3,6-7,9-10,14H2,1H3/t18-,19?,24+,25+,27+/m1/s1

InChIKey:
WKQBNYGTPIGLMV-URGBRTDYSA-N

DeepSMILES:
CC#Cccccs5)ccccs5)C=O)C[C@@]O)C=O)O[C@H]C5CCC=C)[C@@H][C@@H]7C=C)CC5

Functional groups:
C=C(C)C, CC(=O)OC, CO, cC#CC, cC(C)=O, csc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2C(CC(=O)c3ccc(-c4cccs4)s3)C(=O)OC2C2C(=C)CCC12

Scaffold Graph/Node level:
CC1CCC2C(CC(O)C3CCC(C4CCCS4)S3)C(O)OC2C2C(C)CCC12

Scaffold Graph level:
CC(CC1C(C)CC2C1CCC(C)C1CCC(C)C12)C1CCC(C2CCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Hydrocarbons

NP-Likeness score: 2.051

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Chemical structure download