IMPPAT Phytochemical information: 
Cliviamartine
Cliviamartine
Summary

SMILES: CCOC(=O)c1cc(C(=O)O[C@H]2C[C@H]3CCN([C@H]3[C@H]3[C@H]2OC(=O)c2c3cc3c(c2)OCO3)C)c(nc1C)C
InChI: InChI=1S/C28H30N2O8/c1-5-34-26(31)16-9-17(14(3)29-13(16)2)27(32)37-22-8-15-6-7-30(4)24(15)23-18-10-20-21(36-12-35-20)11-19(18)28(33)38-25(22)23/h9-11,15,22-25H,5-8,12H2,1-4H3/t15-,22+,23+,24-,25+/m1/s1
InChIKey: CIGBOXJOIYMZFE-ARIYCVRESA-N
DeepSMILES: CCOC=O)cccC=O)O[C@H]C[C@H]CCN[C@H]5[C@H][C@H]9OC=O)cc6cccc6)OCO5)))))))))))))C)))))))))cnc6C)))C
Scaffold Graph/Node/Bond level: O=C(OC1CC2CCNC2C2c3cc4c(cc3C(=O)OC12)OCO4)c1cccnc1
Scaffold Graph/Node level: OC(OC1CC2CCNC2C2C3CC4OCOC4CC3C(O)OC12)C1CCCNC1
Scaffold Graph level: CC(CC1CC2CCCC2C2C1CC(C)C1CC3CCCC3CC12)C1CCCCC1
Functional groups: cC(=O)OC; cnc; CN(C)C; c1cOCO1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Alkaloids and derivatives
ClassyFire Class: Amaryllidaceae alkaloids
ClassyFire Subclass: Homolycorine-type amaryllidaceae alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
Synonymous chemical names:
cliviamartine
External chemical identifiers:
CID:CID_44559310; ChEMBL:CHEMBL448553; ZINC:ZINC000044350622
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Cliviamartine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 522.55
Log P RDKit 3.18
Topological polar surface area (Å2) RDKit 113.49
Number of hydrogen bond acceptors RDKit 10
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 28
Number of heavy atoms RDKit 38
Number of heteroatoms RDKit 10
Number of nitrogen atoms RDKit 2
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 5
Stereochemical complexity RDKit 0.18
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 14
Number of sp3 hybridized carbon atoms RDKit 14
Shape complexity RDKit 0.5
Number of rotatable bonds RDKit 6
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 3
Number of aliphatic rings RDKit 4
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 2
Total number of rings RDKit 6
Number of saturated carbocycles RDKit 1
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 6
Cliviamartine
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 2
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.44
Cliviamartine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately 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 -6.88
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 Yes
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No