Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006337

Phytochemical name: Costunolide

Synonymous chemical names:
costunolide, isocostunolide

External chemical identifiers:
CID:CID_5281437, ChEMBL:CHEMBL86416, ChEBI: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=C1CCOC1=O, C/C=C(\C)C

Link to spectral information:
MSBNK-NaToxAq-NA003095, MSBNK-NaToxAq-NA003463, MSBNK-NaToxAq-NA003462, MSBNK-NaToxAq-NA003461, MSBNK-NaToxAq-NA003460, MSBNK-NaToxAq-NA003098, MSBNK-NaToxAq-NA003097, MSBNK-NaToxAq-NA003096, MSBNK-NaToxAq-NA003094, MSBNK-NaToxAq-NA003459, MSBNK-NaToxAq-NA002717, MSBNK-NaToxAq-NA002716, MSBNK-NaToxAq-NA002715, MSBNK-NaToxAq-NA002714, MSBNK-NaToxAq-NA002323, MSBNK-NaToxAq-NA002322, MSBNK-NaToxAq-NA002321, MSBNK-NaToxAq-NA002320, MSBNK-NaToxAq-NA002319, MSBNK-NaToxAq-NA002718

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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