Summary

IMPPAT Phytochemical identifier: IMPHY008801

Phytochemical name: Purpurascenin

Synonymous chemical names:
purpurascenin

External chemical identifiers:
CID:340131

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Chemical structure information

SMILES:
COc1cc(OC)c(cc1c1oc2c(OC)c(OC)c(c(c2c(=O)c1OC)OC)OC)OC

InChI:
InChI=1S/C23H26O10/c1-25-12-10-14(27-3)13(26-2)9-11(12)17-20(29-5)16(24)15-18(28-4)21(30-6)23(32-8)22(31-7)19(15)33-17/h9-10H,1-8H3

InChIKey:
DWKFMLSGCLXYER-UHFFFAOYSA-N

DeepSMILES:
COcccOC))ccc6coccOC))cOC))ccc6c=O)c%10OC)))))OC)))OC))))))))))OC

Functional groups:
c=O, 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: Flavonols

NP-Likeness score: 0.966

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Chemical structure download