Summary

IMPPAT Phytochemical identifier: IMPHY000981

Phytochemical name: Micheliolide

Synonymous chemical names:
micheliolide

External chemical identifiers:
CID:442279, ChEMBL:CHEMBL449579, ChEBI:6922, ZINC:ZINC000004098152, SureChEMBL:SCHEMBL18334099, MolPort-044-559-903

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Chemical structure information

SMILES:
CC1=C2CC[C@@]([C@@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)(C)O

InChI:
InChI=1S/C15H20O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3/t11-,12-,13-,15+/m0/s1

InChIKey:
RDJAFOWISVMOJY-PWNZVWSESA-N

DeepSMILES:
CC=CCC[C@@][C@@H]5[C@@H][C@@H]CC%10))C=C)C=O)O5))))))C)O

Functional groups:
C=C1CCOC1=O, CC(C)=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCC=C1CCCC12

Scaffold Graph/Node level:
CC1C(O)OC2C3CCCC3CCCC12

Scaffold Graph level:
CC1CC2C3CCCC3CCCC2C1C

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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: 3.468

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Chemical structure download