Summary

IMPPAT Phytochemical identifier: IMPHY000301

Phytochemical name: Isodehydrocostus lactone

Synonymous chemical names:
isodehydrocostus lactone

External chemical identifiers:
CID:10933292, ChEMBL:CHEMBL451971, ChEBI:81376, ZINC:ZINC000033831984

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Chemical structure information

SMILES:
CC1=CC[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C

InChI:
InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5,11-14H,1,3-4,6-7H2,2H3/t11-,12-,13-,14-/m0/s1

InChIKey:
HOKNRQOXIXGZDY-XUXIUFHCSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2C(=C)C(=O)OC2C2C=CCC12

Scaffold Graph/Node level:
CC1CCC2C(C)C(O)OC2C2CCCC12

Scaffold Graph level:
CC1CC2C(CCC(C)C3CCCC32)C1C

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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: Guaiane sesquiterpenoids

NP-Likeness score: 3.43

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Chemical structure download