Summary

IMPPAT Phytochemical identifier: IMPHY009193

Phytochemical name: 6-[8-(2-Carboxyethyl)-4a,8-dimethyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid

Synonymous chemical names:
seconeokadsuranic acid a

External chemical identifiers:
CID:131846144

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Chemical structure information

SMILES:
OC(=O)CCC1(C)C(CCC2C1=CC1C2(C)CCC(C1=C)C(CCC=C(C(=O)O)C)C)C(=C)C

InChI:
InChI=1S/C30H44O4/c1-18(2)23-11-12-24-26(29(23,6)16-14-27(31)32)17-25-21(5)22(13-15-30(24,25)7)19(3)9-8-10-20(4)28(33)34/h10,17,19,22-25H,1,5,8-9,11-16H2,2-4,6-7H3,(H,31,32)(H,33,34)

InChIKey:
GXLUGCOZQDLXAJ-UHFFFAOYSA-N

DeepSMILES:
OC=O)CCCC)CCCCC6=CCC5C)CCCC6=C))CCCC=CC=O)O))C)))))C))))))))))))C=C)C

Functional groups:
C=C(C)C, CC(=O)O, CC=C(C)C, CC=C(C)C(=O)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2C1C=C1CCCCC12

Scaffold Graph/Node level:
CC1CCCC2C1CC1CCCCC12

Scaffold Graph level:
CC1CCCC2C1CC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Lanostane, Tirucallane and Euphane triterpenoids

NP-Likeness score: 3.224

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Chemical structure download