Summary

IMPPAT Phytochemical identifier: IMPHY003292

Phytochemical name: Verticillatine (Rauwolfia)

Synonymous chemical names:
verticillatine

External chemical identifiers:
CID:176717

---

Chemical structure information

SMILES:
OC1OCC2C3C1C1Cc4c(C(C3)[N+]1(C2C)C)[nH]c1c4cc(O)cc1

InChI:
InChI=1S/C20H24N2O3/c1-9-14-8-25-20(24)18-12(14)6-17-19-13(7-16(18)22(9,17)2)11-5-10(23)3-4-15(11)21-19/h3-5,9,12,14,16-18,20-21,24H,6-8H2,1-2H3/p+1

InChIKey:
FJKICKPAGXMAIN-UHFFFAOYSA-O

DeepSMILES:
OCOCCCC6CCccCC8)[N+]6C%10C))C)))[nH]cc5ccO)cc6

Functional groups:
COC(C)O, C[N+](C)(C)C, cO, c[nH]c

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c3c([nH]c2c1)C1CC2C4COCC2C(C3)[NH+]1C4

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C2CC2C3COCC4CN2C1CC43

Scaffold Graph level:
C1CCC2C(C1)CC1C2CC2C3CCCC4CC2C1CC43

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Macroline alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 1.764

---

Chemical structure download