IMPPAT Phytochemical information: 
Kidjolanin
Kidjolanin
Summary

SMILES: O=C(O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](CC3=CC[C@]2([C@@]2([C@@]1(C)[C@](O)(CC2)C(=O)C)O)O)O)/C=C/c1ccccc1
InChI: InChI=1S/C30H38O7/c1-19(31)28(34)15-16-30(36)27(28,3)24(37-25(33)10-9-20-7-5-4-6-8-20)18-23-26(2)13-12-22(32)17-21(26)11-14-29(23,30)35/h4-11,22-24,32,34-36H,12-18H2,1-3H3/b10-9+/t22-,23+,24+,26-,27+,28-,29-,30+/m0/s1
InChIKey: NXDYHYDLOHUSEW-HTGUHCDGSA-N
DeepSMILES: O=CO[C@@H]C[C@@H][C@@]C)CC[C@@H]CC6=CC[C@]%10[C@@][C@@]%14C)[C@]O)CC5))C=O)C))))O))O))))))O)))))))))/C=C/cccccc6
Scaffold Graph/Node/Bond level: O=C(C=Cc1ccccc1)OC1CC2C3CCCCC3=CCC2C2CCCC12
Scaffold Graph/Node level: OC(CCC1CCCCC1)OC1CC2C3CCCCC3CCC2C2CCCC12
Scaffold Graph level: CC(CCC1CCCCC1)CC1CC2C3CCCCC3CCC2C2CCCC12
Functional groups: c/C=C/C(=O)OC; CC=C(C)C; CO; CC(C)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Pregnane steroids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Pregnane steroids
Synonymous chemical names:
Kidjolanin, kidjolanin
External chemical identifiers:
CID:CID_101316799
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Kidjolanin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 510.63
Log P RDKit 3.1
Topological polar surface area (Å2) RDKit 124.29
Number of hydrogen bond acceptors RDKit 7
Number of hydrogen bond donors RDKit 4
Number of carbon atoms RDKit 30
Number of heavy atoms RDKit 37
Number of heteroatoms RDKit 7
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 8
Stereochemical complexity RDKit 0.27
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 12
Number of sp3 hybridized carbon atoms RDKit 18
Shape complexity RDKit 0.6
Number of rotatable bonds RDKit 5
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 4
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 5
Number of saturated carbocycles RDKit 3
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
Kidjolanin
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 3
Ghose filter RDKit Failed
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 0.27875
Kidjolanin
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 -7.79
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 Yes
P-glycoprotein substrate SwissADME Yes