Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014321

Phytochemical name: Dhelwangin

Synonymous chemical names:
pogostone, dhelwangin, Dhelwangin

External chemical identifiers:
CID:CID_54695756, ChEBI:CHEBI:138756, ZINC:ZINC000013437345, SureChEMBL:SCHEMBL131729, MolPort-027-720-903

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Chemical structure information

SMILES:
CC(CCC(=O)c1c(O)cc(oc1=O)C)C

InChI:
InChI=1S/C12H16O4/c1-7(2)4-5-9(13)11-10(14)6-8(3)16-12(11)15/h6-7,14H,4-5H2,1-3H3

InChIKey:
AJFJTORMMHWKFW-UHFFFAOYSA-N

DeepSMILES:
CCCCC=O)ccO)ccoc6=O)))C))))))))C

Functional groups:
cC(C)=O, cO, coc, c=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cccco1

Scaffold Graph/Node level:
OC1CCCCO1

Scaffold Graph level:
CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: 2-pyrone derivatives

NP-Likeness score: 0.596

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Chemical structure download