Summary

IMPPAT Phytochemical identifier: IMPHY011383

Phytochemical name: Dihydrocumambrin A

Synonymous chemical names:
dihydrocumambrin a, dihydrocumambrin-a

External chemical identifiers:
CID:13895575, ChEBI:174948

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Chemical structure information

SMILES:
CC(=O)OC1CC(C)(O)C2C(C3C1C(C)C(=O)O3)C(=CC2)C

InChI:
InChI=1S/C17H24O5/c1-8-5-6-11-13(8)15-14(9(2)16(19)22-15)12(21-10(3)18)7-17(11,4)20/h5,9,11-15,20H,6-7H2,1-4H3

InChIKey:
ACKIMLHJQRKFGM-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCCC)O)CCCC7CC)C=O)O5)))))C=CC5))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCC3CC=CC3C2O1

Scaffold Graph/Node level:
OC1CC2CCCC3CCCC3C2O1

Scaffold Graph level:
CC1CC2CCCC3CCCC3C2C1

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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: 3.272

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Chemical structure download