Summary

IMPPAT Phytochemical identifier: IMPHY004311

Phytochemical name: Spinacetin

Synonymous chemical names:
3’,4’,5,7-tetrahydroxy-3-6-dimethoxyflavone, spinacetin, spinacetin (umbelliferone)

External chemical identifiers:
CID:5321435, ChEBI:175364, FDASRS:5FBC7BNF1S, SureChEMBL:SCHEMBL19461012, MolPort-046-790-537

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Chemical structure information

SMILES:
COc1cc(ccc1O)c1oc2cc(O)c(c(c2c(=O)c1O)O)OC

InChI:
InChI=1S/C17H14O8/c1-23-10-5-7(3-4-8(10)18)16-15(22)13(20)12-11(25-16)6-9(19)17(24-2)14(12)21/h3-6,18-19,21-22H,1-2H3

InChIKey:
XWIDINOKCRFVHQ-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))))cocccO)ccc6c=O)c%10O))))O))OC

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: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.543

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Chemical structure download