Summary

IMPPAT Phytochemical identifier: IMPHY002411

Phytochemical name: Ipomeamaronolide

Synonymous chemical names:
ipomeamaronolide

External chemical identifiers:
CID:101593496, ChEBI:174519, ZINC:ZINC000014556676

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Chemical structure information

SMILES:
CC(CC(=O)C[C@]1(C)CC[C@@H](O1)C1=CCOC1=O)C

InChI:
InChI=1S/C15H22O4/c1-10(2)8-11(16)9-15(3)6-4-13(19-15)12-5-7-18-14(12)17/h5,10,13H,4,6-9H2,1-3H3/t13-,15+/m1/s1

InChIKey:
WZUJTFLPWFXBST-HIFRSBDPSA-N

DeepSMILES:
CCCC=O)C[C@]C)CC[C@@H]O5)C=CCOC5=O)))))))))))))C

Functional groups:
CC(C)=O, CC1=CCOC1=O, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC=C1C1CCCO1

Scaffold Graph/Node level:
OC1OCCC1C1CCCO1

Scaffold Graph level:
CC1CCCC1C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Dihydrofurans

ClassyFire Subclass: Furanones

NP Classifier Biosynthetic pathway: Polyketides

NP-Likeness score: 2.682

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Chemical structure download