Summary

IMPPAT Phytochemical identifier: IMPHY011958

Phytochemical name: (3R,3aS,9aS,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione

Synonymous chemical names:
achillin

External chemical identifiers:
CID:442139, ChEBI:2425, SureChEMBL:SCHEMBL5004433

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Chemical structure information

SMILES:
C[C@H]1C(=O)O[C@H]2[C@H]1CCC(=C1[C@@H]2C(=CC1=O)C)C

InChI:
InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10+,13+,14+/m1/s1

InChIKey:
BJPSSVHNEGMBDQ-OAACRXHESA-N

DeepSMILES:
C[C@H]C=O)O[C@H][C@H]5CCC=C[C@@H]7C=CC5=O)))C))))C

Functional groups:
CC1=CC(=O)C(=C(C)C)C1, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC=C3C(=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: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Gamma butyrolactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 2.721

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Chemical structure download