Summary

IMPPAT Phytochemical identifier: IMPHY012540

Phytochemical name: Berberastine

Synonymous chemical names:
berberastine

External chemical identifiers:
CID:442180, ChEBI:3065

---

Chemical structure information

SMILES:
COc1c(OC)ccc2c1c[n+]1CC(O)c3c(-c1c2)cc1c(c3)OCO1

InChI:
InChI=1S/C20H18NO5/c1-23-17-4-3-11-5-15-12-6-18-19(26-10-25-18)7-13(12)16(22)9-21(15)8-14(11)20(17)24-2/h3-8,16,22H,9-10H2,1-2H3/q+1

InChIKey:
VFCGRXCCUHLLIP-UHFFFAOYSA-N

DeepSMILES:
COccOC))cccc6c[n+]CCO)cc-c6c%10))cccc6)OCO5

Functional groups:
CO, c1cOCO1, cOC, c[n+](c)C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c[n+]3c(cc2c1)-c1cc2c(cc1CC3)OCO2

Scaffold Graph/Node level:
C1CCC2CN3CCC4CC5OCOC5CC4C3CC2C1

Scaffold Graph level:
C1CCC2CC3C(CCC4CC5CCCC5CC43)CC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Protoberberine alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Protoberberine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 1.541

---

Chemical structure download