Summary

IMPPAT Phytochemical identifier: IMPHY011683

Phytochemical name: Curcumanolide B

Synonymous chemical names:
curcumanolide b, curcumanolide-b, curcumariolide b

External chemical identifiers:
CID:14191394, ChEMBL:CHEMBL2332434, ZINC:ZINC000013412544

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Chemical structure information

SMILES:
CC(=C1C[C@@]2(OC1=O)[C@@H](C)CC[C@@H]2C(=C)C)C

InChI:
InChI=1S/C15H22O2/c1-9(2)12-8-15(17-14(12)16)11(5)6-7-13(15)10(3)4/h11,13H,3,6-8H2,1-2,4-5H3/t11-,13+,15+/m0/s1

InChIKey:
KHOTZHZBHNDKOB-NJZAAPMLSA-N

DeepSMILES:
CC=CC[C@@]OC5=O)))[C@@H]C)CC[C@@H]5C=C)C)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC2(CCCC2)OC1=O

Scaffold Graph/Node level:
CC1CC2(CCCC2)OC1O

Scaffold Graph level:
CC1CC2(CCCC2)CC1C

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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-Likeness score: 2.847

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Chemical structure download