Summary

IMPPAT Phytochemical identifier: IMPHY004073

Phytochemical name: (5alpha,8alpha)-2-Oxo-1(10),3,7(11)-guaiatrien-12,8-olide

Synonymous chemical names:
(5alpha,8alpha)-2-oxo-1(10),3,7(11)-guaiatrien-12,8-olide

External chemical identifiers:
CID:3013843, ChEMBL:CHEMBL501260, ZINC:ZINC000014619544

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Chemical structure information

SMILES:
CC1=C2C[C@H]3C(=CC(=O)C3=C(C[C@@H]2OC1=O)C)C

InChI:
InChI=1S/C15H16O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,10,13H,5-6H2,1-3H3/t10-,13-/m0/s1

InChIKey:
CTXCWPVELDJQRF-GWCFXTLKSA-N

DeepSMILES:
CC=CC[C@H]C=CC=O)C5=CC[C@@H]%10OC%13=O)))))C)))))C

Functional groups:
CC1=C(C)C(=O)OC1, CC1=CC(=O)C(=C(C)C)C1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CC3C=CC(=O)C3=CCC2O1

Scaffold Graph/Node level:
OC1CC2CC3CCC(O)C3CCC2O1

Scaffold Graph level:
CC1CC2CCC3C(C)CCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Dihydrofurans

ClassyFire Subclass: Furanones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 2.579

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Chemical structure download