Summary

IMPPAT Phytochemical identifier: IMPHY003319

Phytochemical name: Acerosin

Synonymous chemical names:
acerosin

External chemical identifiers:
CID:177696, ChEMBL:CHEMBL3314497, ChEBI:2382, SureChEMBL:SCHEMBL12469965

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Chemical structure information

SMILES:
COc1ccc(cc1O)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)O

InChI:
InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)12-7-10(20)13-14(21)17(24-2)15(22)18(25-3)16(13)26-12/h4-7,19,21-22H,1-3H3

InChIKey:
BTMNGQCCCWTUQH-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O)))ccc=O)cco6)cOC))ccc6O))OC)))O

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: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.392

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Chemical structure download