Summary

IMPPAT Phytochemical identifier: IMPHY006084

Phytochemical name: Araneosol

Synonymous chemical names:
araneosol

External chemical identifiers:
CID:5491522, ZINC:ZINC000014437227, SureChEMBL:SCHEMBL22361649, MolPort-035-705-977

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Chemical structure information

SMILES:
COc1ccc(cc1)c1oc2c(OC)c(O)c(c(c2c(=O)c1OC)O)OC

InChI:
InChI=1S/C19H18O8/c1-23-10-7-5-9(6-8-10)15-18(25-3)13(21)11-12(20)17(24-2)14(22)19(26-4)16(11)27-15/h5-8,20,22H,1-4H3

InChIKey:
UZIFGCHUAVTVIL-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))coccOC))cO)ccc6c=O)c%10OC)))))O))OC

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: Flavonols

NP-Likeness score: 1.211

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Chemical structure download