Summary

IMPPAT Phytochemical identifier: IMPHY007545

Phytochemical name: Ipomeamarone

Synonymous chemical names:
ipomeamarone, ipomeamarone,(+)-

External chemical identifiers:
CID:99899

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Chemical structure information

SMILES:
CC(CC(=O)CC1(C)CCC(O1)c1cocc1)C

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

InChIKey:
WOFDWNOSFDVCDF-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)CCC)CCCO5)ccocc5))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc(C2CCCO2)co1

Scaffold Graph/Node level:
C1COC(C2CCOC2)C1

Scaffold Graph level:
C1CCC(C2CCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Heteroaromatic compounds

NP-Likeness score: 2.375

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Chemical structure download