Summary

IMPPAT Phytochemical identifier: IMPHY003193

Phytochemical name: Demethoxysudachitin

Synonymous chemical names:
demethoxysudachitin, desmethoxysudachin

External chemical identifiers:
CID:3083845, ChEMBL:CHEMBL476120, ChEBI:174446, SureChEMBL:SCHEMBL2180082

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Chemical structure information

SMILES:
COc1c(O)c(OC)c2c(c1O)c(=O)cc(o2)c1ccc(cc1)O

InChI:
InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-3-5-9(18)6-4-8)24-15(12)17(23-2)14(16)21/h3-7,18,20-21H,1-2H3

InChIKey:
SYGUVOLSUJYPPS-UHFFFAOYSA-N

DeepSMILES:
COccO)cOC))ccc6O))c=O)cco6)cccccc6))O

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

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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: 1.425

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Chemical structure download