IMPPAT Phytochemical information: 
Momordicine II
Momordicine II
Summary

SMILES: OC[C@H]1O[C@@H](OC(C[C@H]([C@H]2CC[C@@]3([C@]2(C)CC[C@@]2([C@H]3[C@@H](O)C=C3[C@H]2CC[C@@H](C3(C)C)O)C=O)C)C)C=C(C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI: InChI=1S/C36H58O9/c1-19(2)14-21(44-32-30(43)29(42)28(41)26(17-37)45-32)15-20(3)22-10-11-35(7)31-25(39)16-24-23(8-9-27(40)33(24,4)5)36(31,18-38)13-12-34(22,35)6/h14,16,18,20-23,25-32,37,39-43H,8-13,15,17H2,1-7H3/t20-,21?,22-,23-,25+,26-,27+,28-,29+,30-,31+,32-,34-,35+,36-/m1/s1
InChIKey: WCYLDCDQWJYEPO-RMDIKJGVSA-N
DeepSMILES: OC[C@H]O[C@@H]OCC[C@H][C@H]CC[C@@][C@]5C)CC[C@@][C@H]6[C@@H]O)C=C[C@H]6CC[C@@H]C6C)C))O)))))))))C=O))))))C)))))C)))C=CC)C)))))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: C1=C2CCCCC2C2CCC3C(CCCOC4CCCCO4)CCC3C2C1
Scaffold Graph/Node level: C1CCC(OCCCC2CCC3C2CCC2C4CCCCC4CCC32)OC1
Scaffold Graph level: C1CCC(CCCCC2CCC3C2CCC2C4CCCCC4CCC32)CC1
Functional groups: CO; CC=O; CO[C@@H](C)OC; CC=C(C)C; CC(=CC)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Steroidal glycosides
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Cucurbitane triterpenoids
Synonymous chemical names:
momordicine ii
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Momordicine II
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 634.85
Log P RDKit 3.28
Topological polar surface area (Å2) RDKit 156.91
Number of hydrogen bond acceptors RDKit 9
Number of hydrogen bond donors RDKit 6
Number of carbon atoms RDKit 36
Number of heavy atoms RDKit 45
Number of heteroatoms RDKit 9
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 15
Stereochemical complexity RDKit 0.42
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 5
Number of sp3 hybridized carbon atoms RDKit 31
Shape complexity RDKit 0.86
Number of rotatable bonds RDKit 8
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 5
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 5
Number of saturated carbocycles RDKit 3
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 4
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
Momordicine II
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.174235
Momordicine II
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -7.57
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes