Summary

IMPPAT Phytochemical identifier: IMPHY004699

Phytochemical name: Cyanomaclurin

Synonymous chemical names:
cyanomaclurin

External chemical identifiers:
CID:44257130

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Chemical structure information

SMILES:
Oc1ccc2c(c1)O[C@@H]1C([C@@H]2Oc2c1c(O)cc(c2)O)O

InChI:
InChI=1S/C15H12O6/c16-6-1-2-8-10(4-6)20-15-12-9(18)3-7(17)5-11(12)21-14(8)13(15)19/h1-5,13-19H/t13?,14-,15+/m1/s1

InChIKey:
WOXYXFWUFXHROX-DMJDIKPUSA-N

DeepSMILES:
Occcccc6)O[C@@H]C[C@@H]6Occ6cO)ccc6)O))))))))O

Functional groups:
CO, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OC1CC2Oc2ccccc21

Scaffold Graph/Node level:
C1CCC2C(C1)OC1CC2OC2CCCCC21

Scaffold Graph level:
C1CCC2C(C1)CC1CC2CC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavan-3-ols

NP-Likeness score: 1.952

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Chemical structure download