Summary

IMPPAT Phytochemical identifier: IMPHY006801

Phytochemical name: (1R,2S,5S,6S,9S,10R)-5,9,10-trimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione

Synonymous chemical names:
lumisantonin

External chemical identifiers:
CID:101596929

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Chemical structure information

SMILES:
C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1([C@]32C=CC(=O)[C@]13C)C

InChI:
InChI=1S/C15H18O3/c1-8-9-4-6-13(2)14(3)10(16)5-7-15(13,14)11(9)18-12(8)17/h5,7-9,11H,4,6H2,1-3H3/t8-,9-,11-,13+,14+,15+/m0/s1

InChIKey:
DAGAGXCQQYCLAE-DZOXWOQYSA-N

DeepSMILES:
C[C@@H]C=O)O[C@H][C@H]5CC[C@][C@@]6C=CC=O)[C@]65C))))))C

Functional groups:
COC(C)=O, O=C1C=CCC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC3C4C(=O)C=CC34C2O1

Scaffold Graph/Node level:
OC1CC2CCC3C4C(O)CCC34C2O1

Scaffold Graph level:
CC1CC2CCC3C4C(C)CCC34C2C1

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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: Sesquiterpenoids

NP Classifier Class: Eudesmane sesquiterpenoids

NP-Likeness score: 2.864

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Chemical structure download