Summary

IMPPAT Phytochemical identifier: IMPHY006318

Phytochemical name: Isorheagenine

Synonymous chemical names:
rheagenine, rhoeagenine

External chemical identifiers:
CID:609840, ChEBI:168501

---

Chemical structure information

SMILES:
CN1CCc2c(C3C1c1ccc4c(c1C(O3)O)OCO4)cc1c(c2)OCO1

InChI:
InChI=1S/C20H19NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)18-17(21)11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18,20,22H,4-5,8-9H2,1H3

InChIKey:
XUYAYNRYVXHNOQ-UHFFFAOYSA-N

DeepSMILES:
CNCCccCC7cccccc6CO%10)O)))OCO5))))))))))cccc6)OCO5

Functional groups:
CN(C)C, c1cOCO1, cC(O)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1c2c(cc3c1OCO3)C1OCc3c(ccc4c3OCO4)C1NCC2

Scaffold Graph/Node level:
C1CC2CC3OCOC3CC2C2OCC3C(CCC4OCOC43)C2N1

Scaffold Graph level:
C1CC2CC3CCCC4C(CCC5C6CCCC6CCC54)C3CC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Rhoeadine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids, Polyketides

NP Classifier Superclass: Tyrosine alkaloids, Cyclic polyketides

NP Classifier Class: Isoquinoline alkaloids, Phthalide derivatives, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.634

---

Chemical structure download