Summary

IMPPAT Phytochemical identifier: IMPHY009180

Phytochemical name: Serpyllin

Synonymous chemical names:
serpyllin

External chemical identifiers:
CID:12315479, SureChEMBL:SCHEMBL16894616

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Chemical structure information

SMILES:
COc1c(OC)ccc(c1OC)c1cc(=O)c2c(o1)c(OC)c(cc2O)OC

InChI:
InChI=1S/C20H20O8/c1-23-13-7-6-10(17(25-3)18(13)26-4)14-8-11(21)16-12(22)9-15(24-2)19(27-5)20(16)28-14/h6-9,22H,1-5H3

InChIKey:
VVTLTHFYNBAOIW-UHFFFAOYSA-N

DeepSMILES:
COccOC))cccc6OC)))ccc=O)cco6)cOC))ccc6O)))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: Flavones

NP-Likeness score: 1.164

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Chemical structure download