Summary

IMPPAT Phytochemical identifier: IMPHY002078

Phytochemical name: Isovoacristine

Synonymous chemical names:
isovoacristine

External chemical identifiers:
CID:12304498, ChEMBL:CHEMBL360973, ZINC:ZINC000101354151

---

Chemical structure information

SMILES:
COC(=O)[C@@]12C[C@H]3CN([C@H]1[C@H](C3)[C@@H](O)C)CCc1c2[nH]c2c1ccc(c2)OC

InChI:
InChI=1S/C22H28N2O4/c1-12(25)17-8-13-10-22(21(26)28-3)19-16(6-7-24(11-13)20(17)22)15-5-4-14(27-2)9-18(15)23-19/h4-5,9,12-13,17,20,23,25H,6-8,10-11H2,1-3H3/t12-,13-,17+,20-,22+/m0/s1

InChIKey:
XGWIRMWTCWJZPG-ZHBRIVESSA-N

DeepSMILES:
COC=O)[C@@]C[C@H]CN[C@H]6[C@H]C6)[C@@H]O)C))))CCcc9[nH]cc5cccc6)OC

Functional groups:
CN(C)C, CO, COC(C)=O, cOC, c[nH]c

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c3c([nH]c2c1)C1CC2CCC1N(CC3)C2

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C2CCN2CC3CCC2C1C3

Scaffold Graph level:
C1CCC2C(C1)CC1C2CCC2CC3CCC2C1C3

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Ibogan-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Iboga type

NP-Likeness score: 1.562

---

Chemical structure download