Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000920

Phytochemical name: Mithaconitine

Synonymous chemical names:
Mithaconitine, mithaconitine

External chemical identifiers:
CID:CID_177556190

---

Chemical structure information

SMILES:
COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3C2=C[C@H]([C@@]3(C[C@@H]4[C@@H]2[C@H]3OC(=O)c2ccccc2)O)OC)[C@H](CC1O)OC

InChI:
InChI=1S/C32H43NO8/c1-6-33-15-30(16-37-2)20(34)13-22(39-4)32-19-14-31(36)21(38-3)12-18(24(27(32)33)25(40-5)26(30)32)23(19)28(31)41-29(35)17-10-8-7-9-11-17/h7-12,19-28,34,36H,6,13-16H2,1-5H3/t19-,20?,21-,22+,23-,24+,25+,26-,27-,28-,30+,31-,32+/m1/s1

InChIKey:
CCBSMPVKKCPBNN-KFFMBAHVSA-N

DeepSMILES:
COC[C@]CNCC))[C@H][C@][C@@H]6[C@@H]OC))[C@@H]5C=C[C@H][C@@]C[C@@H]%10[C@@H]7[C@H]5OC=O)cccccc6))))))))))))O))OC))))))))[C@H]CC8O)))OC

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1C2CC=C3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1

Scaffold Graph/Node level:
OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1

Scaffold Graph level:
CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1

---

Chemical classification

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Terpenoid alkaloids

NP-Likeness score: 2.894

---

Chemical structure download