IMPPAT Phytochemical information: 
Isowithametelin
Isowithametelin
Summary

SMILES: O=C1O[C@@H]2C[C@@](C1=C)(C)OC[C@H]2[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)C(=O)CC=C2
InChI: InChI=1S/C28H36O4/c1-16-25(30)32-23-14-27(16,3)31-15-19(23)21-11-10-20-18-9-8-17-6-5-7-24(29)28(17,4)22(18)12-13-26(20,21)2/h5-6,8,18-23H,1,7,9-15H2,2-4H3/t18-,19-,20-,21+,22-,23+,26-,27+,28-/m0/s1
InChIKey: VBBDZLMGTFRWPP-BLLVYBCKSA-N
DeepSMILES: O=CO[C@@H]C[C@@]C6=C))C)OC[C@H]6[C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)C=O)CC=C6
Scaffold Graph/Node/Bond level: C=C1C(=O)OC2CC1OCC2C1CCC2C3CC=C4C=CCC(=O)C4C3CCC12
Scaffold Graph/Node level: CC1C(O)OC2CC1OCC2C1CCC2C1CCC1C2CCC2CCCC(O)C21
Scaffold Graph level: CC1CC2CC(CCC2C2CCC3C2CCC2C3CCC3CCCC(C)C32)C1C
Functional groups: C=C(C)C(=O)OC; COC; CC=CC(=CC)C; CC(=O)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Steroid lactones
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Ergostane steroids
Synonymous chemical names:
Isowithametelin
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Isowithametelin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 436.59
Log P RDKit 5.19
Topological polar surface area (Å2) RDKit 52.6
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 28
Number of heavy atoms RDKit 32
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 9
Stereochemical complexity RDKit 0.32
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 8
Number of sp3 hybridized carbon atoms RDKit 20
Shape complexity RDKit 0.71
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 6
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 6
Number of saturated carbocycles RDKit 2
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 4
Number of Smallest Set of Smallest Rings (SSSR) RDKit 6
Isowithametelin
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.419413
Isowithametelin
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 Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.25
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 No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes