Summary

IMPPAT Phytochemical identifier: IMPHY003800

Phytochemical name: Costunolide

Synonymous chemical names:
costunolide, isocostunolide

External chemical identifiers:
CID:5281437, ChEMBL:CHEMBL86416, ChEBI:3900, ZINC:ZINC000030726859, FDASRS:4IK578SA7Z, SureChEMBL:SCHEMBL92714, MolPort-016-633-200

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Chemical structure information

SMILES:
C/C/1=C[C@H]2OC(=O)C(=C)[C@@H]2CC/C(=C/CC1)/C

InChI:
InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1

InChIKey:
HRYLQFBHBWLLLL-AHNJNIBGSA-N

DeepSMILES:
C/C=C[C@H]OC=O)C=C)[C@@H]5CC/C=C/CC%13)))/C

Functional groups:
C/C(C)=C/C, C/C=C(/C)C, C=C1CCOC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C=CCCC=CCCC12

Scaffold Graph/Node level:
CC1C(O)OC2CCCCCCCCC21

Scaffold Graph level:
CC1CC2CCCCCCCCC2C1C

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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: Germacrane sesquiterpenoids

NP-Likeness score: 3.385

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Chemical structure download