Summary

IMPPAT Phytochemical identifier: IMPHY014348

Phytochemical name: 8-Hydroxydihydrochelerythrine

Synonymous chemical names:
8-hydroxy-dihydrochelerythrine, 8-hydroxydihydrochelerythrine

External chemical identifiers:
CID:15940321, ChEMBL:CHEMBL3220152

---

Chemical structure information

SMILES:
COc1c(OC)ccc2-c3c(N(C(c12)O)C)c1cc2OCOc2cc1cc3

InChI:
InChI=1S/C21H19NO5/c1-22-19-13(5-4-11-8-16-17(9-14(11)19)27-10-26-16)12-6-7-15(24-2)20(25-3)18(12)21(22)23/h4-9,21,23H,10H2,1-3H3

InChIKey:
RATMHCJTVBHJSU-UHFFFAOYSA-N

DeepSMILES:
COccOC))ccc-ccNCc%106)O))C))cccOCOc5cc9cc%13

Functional groups:
c1cOCO1, cC(O)N(c)C, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CNc1c-2ccc2cc3c(cc12)OCO3

Scaffold Graph/Node level:
C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21

Scaffold Graph level:
C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Benzophenanthridine alkaloids

ClassyFire Subclass: Dihydrobenzophenanthridine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 0.963

---

Chemical structure download