Summary

IMPPAT Phytochemical identifier: IMPHY004732

Phytochemical name: Puerarol

Synonymous chemical names:
puerarol

External chemical identifiers:
CID:44257531, ZINC:ZINC000014683152

---

Chemical structure information

SMILES:
C/C(=CCc1cc2c(cc1O)oc(=O)c1c2oc2c1ccc(c2)O)/CCC=C(C)C

InChI:
InChI=1S/C25H24O5/c1-14(2)5-4-6-15(3)7-8-16-11-19-22(13-20(16)27)30-25(28)23-18-10-9-17(26)12-21(18)29-24(19)23/h5,7,9-13,26-27H,4,6,8H2,1-3H3/b15-7+

InChIKey:
CGMGCGYLRFAMQF-VIZOYTHASA-N

DeepSMILES:
C/C=CCcccccc6O)))oc=O)cc6occ5cccc6)O)))))))))))))))))/CCC=CC)C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2ccccc2c2oc3ccccc3c12

Scaffold Graph/Node level:
OC1OC2CCCCC2C2OC3CCCCC3C12

Scaffold Graph level:
CC1CC2CCCCC2C2CC3CCCCC3C12

---

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: 1.919

---

Chemical structure download