Summary

IMPPAT Phytochemical identifier: IMPHY005303

Phytochemical name: (4bS,8aR)-2,4b,8,8-tetramethyl-7,10-dioxo-5,6,8a,9-tetrahydrophenanthrene-3-carboxylic Acid

Synonymous chemical names:
isomargolonone, margolonone, iso

External chemical identifiers:
CID:189727

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Chemical structure information

SMILES:
O=C1CC[C@]2([C@H](C1(C)C)CC(=O)c1c2cc(C(=O)O)c(c1)C)C

InChI:
InChI=1S/C19H22O4/c1-10-7-12-13(8-11(10)17(22)23)19(4)6-5-16(21)18(2,3)15(19)9-14(12)20/h7-8,15H,5-6,9H2,1-4H3,(H,22,23)/t15-,19+/m0/s1

InChIKey:
WRYXIZJRAKUGEP-HNAYVOBHSA-N

DeepSMILES:
O=CCC[C@][C@H]C6C)C))CC=O)cc6ccC=O)O))cc6)C)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2c3ccccc3C(=O)CC2C1

Scaffold Graph/Node level:
OC1CCC2C(C1)CC(O)C1CCCCC12

Scaffold Graph level:
CC1CCC2C(C1)CC(C)C1CCCCC12

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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: 2.008

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Chemical structure download