Summary

IMPPAT Phytochemical identifier: IMPHY002099

Phytochemical name: Cathanneine

Synonymous chemical names:
cathovaline

External chemical identifiers:
CID:12302545, ZINC:ZINC000238752457

---

Chemical structure information

SMILES:
COC(=O)[C@@]12O[C@H]3[C@]([C@H]1OC(=O)C)(CC)[C@H]1[C@@]4([C@H]2N(C)c2c4cccc2)CCN1CC3

InChI:
InChI=1S/C24H30N2O5/c1-5-22-17-10-12-26-13-11-23(18(22)26)15-8-6-7-9-16(15)25(3)19(23)24(31-17,21(28)29-4)20(22)30-14(2)27/h6-9,17-20H,5,10-13H2,1-4H3/t17-,18+,19-,20-,22-,23-,24+/m1/s1

InChIKey:
HHQSRWIDLJYBKB-HZOXFFBXSA-N

DeepSMILES:
COC=O)[C@@]O[C@H][C@][C@H]5OC=O)C))))CC))[C@H][C@@][C@H]7NC)cc5cccc6))))))))CCN5CC9

Functional groups:
CC(=O)OC, CN(C)C, COC, COC(C)=O, cN(C)C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)NC1C3CC4C(CCN5CCC21C45)O3

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C3CC4C(CCN5CCC21C45)O3

Scaffold Graph level:
C1CCC2C(C1)CC1C3CC4CCC5CCC21C5C4C3

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aspidospermatan-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type

NP-Likeness score: 1.826

---

Chemical structure download