Summary

IMPPAT Phytochemical identifier: IMPHY005296

Phytochemical name: Siderin

Synonymous chemical names:
siderin

External chemical identifiers:
CID:185740, ZINC:ZINC000002585776, SureChEMBL:SCHEMBL4274099

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Chemical structure information

SMILES:
COc1cc(C)c2c(c1)oc(=O)cc2OC

InChI:
InChI=1S/C12H12O4/c1-7-4-8(14-2)5-10-12(7)9(15-3)6-11(13)16-10/h4-6H,1-3H3

InChIKey:
LLTOPKQGFAAMKH-UHFFFAOYSA-N

DeepSMILES:
COcccC)ccc6)oc=O)cc6OC

Functional groups:
c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 0.513

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Chemical structure download