Summary

IMPPAT Phytochemical identifier: IMPHY010192

Phytochemical name: 3,6,9-Trimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione

Synonymous chemical names:
cichoralexin

External chemical identifiers:
CID:183102

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Chemical structure information

SMILES:
C[C@@H]1C(=O)OC2[C@H]1CCC(C1C2C(=CC1=O)C)C

InChI:
InChI=1S/C15H20O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6-7,9-10,12-14H,4-5H2,1-3H3/t7?,9-,10-,12?,13?,14?/m0/s1

InChIKey:
FJKWKEZAHVWIOR-DLQYATBFSA-N

DeepSMILES:
C[C@@H]C=O)OC[C@H]5CCCCC7C=CC5=O)))C))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCC3C(=O)C=CC3C2O1

Scaffold Graph/Node level:
OC1CC2CCCC3C(O)CCC3C2O1

Scaffold Graph level:
CC1CC2CCCC3C(C)CCC3C2C1

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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: Guaiane sesquiterpenoids

NP-Likeness score: 2.85

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Chemical structure download