Summary

IMPPAT Phytochemical identifier: IMPHY010195

Phytochemical name: (4aS,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

Synonymous chemical names:
clerodermic acid

External chemical identifiers:
CID:42433548, ZINC:ZINC000012153797

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Chemical structure information

SMILES:
O=C1OCC(=C1)CC[C@@]1(C)[C@H](C)CC[C@@]2([C@H]1CCC=C2C(=O)O)C

InChI:
InChI=1S/C20H28O4/c1-13-7-9-20(3)15(18(22)23)5-4-6-16(20)19(13,2)10-8-14-11-17(21)24-12-14/h5,11,13,16H,4,6-10,12H2,1-3H3,(H,22,23)/t13-,16+,19+,20+/m1/s1

InChIKey:
FEOFLRVZBOQGQA-GODCRWGESA-N

DeepSMILES:
O=COCC=C5)CC[C@@]C)[C@H]C)CC[C@@][C@H]6CCC=C6C=O)O)))))))C

Functional groups:
CC1=CC(=O)OC1, CC=C(C)C(=O)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(CCC2CCCC3C=CCCC32)CO1

Scaffold Graph/Node level:
OC1CC(CCC2CCCC3CCCCC32)CO1

Scaffold Graph level:
CC1CCC(CCC2CCCC3CCCCC32)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: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 3.448

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Chemical structure download