Summary

IMPPAT Phytochemical identifier: IMPHY008343

Phytochemical name: Ketopelenolide b

Synonymous chemical names:
ketopelenolide b

External chemical identifiers:
CID:101677436

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Chemical structure information

SMILES:
C/C/1=C/CC(=O)[C@H](C)C[C@@H]2[C@H](CC1)[C@@H](C)C(=O)O2

InChI:
InChI=1S/C15H22O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,10-12,14H,4,6-8H2,1-3H3/b9-5-/t10-,11-,12-,14-/m1/s1

InChIKey:
KLZWSNKEPLKAOS-DLKSVJEFSA-N

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

Functional groups:
C/C=C(C)C, CC(C)=O, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC=CCCC2CC(=O)OC2CC1

Scaffold Graph/Node level:
OC1CCCCCC2CC(O)OC2CC1

Scaffold Graph level:
CC1CCCCCC2CC(C)CC2CC1

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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: 2.425

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Chemical structure download