Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008521

Phytochemical name: Nepodin

Synonymous chemical names:
dianellidin, Nepodin, Musizin, nepodin, musizin

External chemical identifiers:
CID:CID_100780, ChEMBL:CHEMBL508681, ChEBI:CHEBI:7520, ZINC:ZINC000000899620, FDASRS:XST9SRR6X4, SureChEMBL:SCHEMBL1673268, MolPort-000-165-356

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Chemical structure information

SMILES:
CC(=O)c1c(C)cc2c(c1O)c(O)ccc2

InChI:
InChI=1S/C13H12O3/c1-7-6-9-4-3-5-10(15)12(9)13(16)11(7)8(2)14/h3-6,15-16H,1-2H3

InChIKey:
DMLHPCALHMPJHS-UHFFFAOYSA-N

DeepSMILES:
CC=O)ccC)cccc6O))cO)ccc6

Functional groups:
cC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2ccccc2c1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

ClassyFire Subclass: Naphthols and derivatives

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthalenes and derivatives

NP-Likeness score: 1.132

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Chemical structure download