Summary

IMPPAT Phytochemical identifier: IMPHY013920

Phytochemical name: (4bS,8aS)-3,4b,8,8-tetramethyl-10-oxo-6,7,8a,9-tetrahydro-5H-phenanthrene-2-carboxylic Acid

Synonymous chemical names:
margolone

External chemical identifiers:
CID:189728

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Chemical structure information

SMILES:
O=C1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(C(=O)O)c(c2)C)C

InChI:
InChI=1S/C19H24O3/c1-11-8-14-13(9-12(11)17(21)22)15(20)10-16-18(2,3)6-5-7-19(14,16)4/h8-9,16H,5-7,10H2,1-4H3,(H,21,22)/t16-,19+/m0/s1

InChIKey:
GIJYIDPOODRNAM-QFBILLFUSA-N

DeepSMILES:
O=CC[C@H]CC)C)CCC[C@@]6cc%10ccC=O)O))cc6)C))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCCC2c2ccccc21

Scaffold Graph/Node level:
OC1CC2CCCCC2C2CCCCC12

Scaffold Graph level:
CC1CC2CCCCC2C2CCCCC12

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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: Diterpenoids

NP Classifier Class: Podocarpane diterpenoids

NP-Likeness score: 1.791

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Chemical structure download