Summary

IMPPAT Phytochemical identifier: IMPHY013182

Phytochemical name: Puerarostan

Synonymous chemical names:
puerarostan

External chemical identifiers:
CID:14188404, ZINC:ZINC000014819191

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Chemical structure information

SMILES:
COc1c(O)ccc2c1oc(=O)c1c2oc2c1cc(c(c2)O)CC=C(C)C

InChI:
InChI=1S/C21H18O6/c1-10(2)4-5-11-8-13-16(9-15(11)23)26-18-12-6-7-14(22)20(25-3)19(12)27-21(24)17(13)18/h4,6-9,22-23H,5H2,1-3H3

InChIKey:
HTBLUBGREJMDMP-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6oc=O)cc6occ5cccc6)O))CC=CC)C

Functional groups:
CC=C(C)C, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2ccccc2c2oc3ccccc3c12

Scaffold Graph/Node level:
OC1OC2CCCCC2C2OC3CCCCC3C12

Scaffold Graph level:
CC1CC2CCCCC2C2CC3CCCCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Coumestans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Coumestan

NP-Likeness score: 1.85

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Chemical structure download