Summary

IMPPAT Phytochemical identifier: IMPHY011168

Phytochemical name: Sisafolin

Synonymous chemical names:
sisafolin

External chemical identifiers:
CID:44257545

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Chemical structure information

SMILES:
COc1cc(O)ccc1c1cc(=O)oc2c1c(O)c(c(c2)OC)C=O

InChI:
InChI=1S/C18H14O7/c1-23-13-5-9(20)3-4-10(13)11-6-16(21)25-15-7-14(24-2)12(8-19)18(22)17(11)15/h3-8,20,22H,1-2H3

InChIKey:
ZXKVXOALVPANGD-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6ccc=O)occ6cO)ccc6)OC)))C=O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)c2ccccc2o1

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)C2CCCCC2O1

Scaffold Graph level:
CC1CC2CCCCC2C(C2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Neoflavonoids

ClassyFire Subclass: Neoflavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Neoflavonoids

NP-Likeness score: 1.047

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Chemical structure download