Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000519

Phytochemical name: Nevadensin

Synonymous chemical names:
nevadensin, nevadensin a, Nevadensin, Nevadensin A

External chemical identifiers:
CID:CID_160921, ChEMBL:CHEMBL312073, ChEBI:CHEBI:7545, ZINC:ZINC000000898952, SureChEMBL:SCHEMBL2178589, MolPort-021-804-611

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Chemical structure information

SMILES:
COc1ccc(cc1)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)O

InChI:
InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3

InChIKey:
KRFBMPVGAYGGJE-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))ccc=O)cco6)cOC))ccc6O))OC)))O

Functional groups:
cOC, c=O, coc, cO

Link to spectral information:
MSBNK-BS-BS003639, MSBNK-BS-BS003640, MSBNK-BS-BS003641, MSBNK-BS-BS003642, MSBNK-BS-BS003643, MSBNK-BS-BS003644

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.162

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Chemical structure download