Summary

IMPPAT Phytochemical identifier: IMPHY004969

Phytochemical name: Bilobetin

Synonymous chemical names:
bilobetin

External chemical identifiers:
CID:5315459, ChEMBL:CHEMBL378188, ZINC:ZINC000003979028, SureChEMBL:SCHEMBL13485655, MolPort-006-069-278

---

Chemical structure information

SMILES:
COc1ccc(cc1c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)c1cc(=O)c2c(o1)cc(cc2O)O

InChI:
InChI=1S/C31H20O10/c1-39-24-7-4-15(26-12-22(37)29-19(34)9-17(33)10-27(29)40-26)8-18(24)28-20(35)11-21(36)30-23(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-13,32-36H,1H3

InChIKey:
IWEIJEPIYMAGTH-UHFFFAOYSA-N

DeepSMILES:
COcccccc6ccO)cccc6occc6=O)))cccccc6))O)))))))))O)))))))ccc=O)cco6)cccc6O)))O

Functional groups:
c=O, cO, cOC, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2cccc(-c3cccc4c(=O)cc(-c5ccccc5)oc34)c2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCC(C3CCCC4C(O)CC(C5CCCCC5)OC43)C2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCC(C3CCCC4C(C)CC(C5CCCCC5)CC43)C2)CC2CCCCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Biflavonoids and polyflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.135

---

Chemical structure download