IMPPAT Phytochemical information: 
Mithaconitine
Mithaconitine
Summary

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
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
Functional groups: CO; COC; CN(C)C; CC=C(C)C; cC(=O)OC
Chemical classification

NP Classifier Biosynthetic pathway: Alkaloids|Terpenoids
NP Classifier Superclass: Pseudoalkaloids
NP Classifier Class: Terpenoid alkaloids
Synonymous chemical names:
Mithaconitine, mithaconitine
External chemical identifiers:
CID:CID_177556190
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Mithaconitine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 569.7
Log P RDKit 1.91
Topological polar surface area (Å2) RDKit 106.92
Number of hydrogen bond acceptors RDKit 9
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 32
Number of heavy atoms RDKit 41
Number of heteroatoms RDKit 9
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 13
Stereochemical complexity RDKit 0.41
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 9
Number of sp3 hybridized carbon atoms RDKit 23
Shape complexity RDKit 0.72
Number of rotatable bonds RDKit 9
Number of aliphatic carbocycles RDKit 5
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 6
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 7
Number of saturated carbocycles RDKit 4
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 5
Number of Smallest Set of Smallest Rings (SSSR) RDKit 7
Mithaconitine
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 3
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.36
Mithaconitine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -9.14
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes