IMPPAT Phytochemical information: 
Rohituka 3
Rohituka 3
Summary

SMILES: CCC(C(C(=O)O[C@H]1[C@@H]2O[C@@H]3[C@@]([C@@H]2C(=C)[C@@]2([C@]1(C)[C@@H](CC2=O)c1cocc1)O)(C)[C@H]1CC(=O)OC[C@]1(OC(=O)C3)C)O)C
InChI: InChI=1S/C32H40O11/c1-7-15(2)25(36)28(37)42-27-26-24(16(3)32(38)20(33)10-18(31(27,32)6)17-8-9-39-13-17)30(5)19-11-22(34)40-14-29(19,4)43-23(35)12-21(30)41-26/h8-9,13,15,18-19,21,24-27,36,38H,3,7,10-12,14H2,1-2,4-6H3/t15?,18-,19-,21-,24+,25?,26+,27-,29+,30+,31+,32+/m0/s1
InChIKey: WQTDOKKJTKGBTA-ZLFFAQKUSA-N
DeepSMILES: CCCCC=O)O[C@H][C@@H]O[C@@H][C@@][C@@H]5C=C)[C@@][C@]9C)[C@@H]CC5=O)))ccocc5)))))))O))))C)[C@H]CC=O)OC[C@]6OC=O)C%11)))C))))))))))))))O))C
Scaffold Graph/Node/Bond level: C=C1C2C(=O)CC(c3ccoc3)C2CC2OC3CC(=O)OC4COC(=O)CC4C3C12
Scaffold Graph/Node level: CC1C2C(O)CC(C3CCOC3)C2CC2OC3CC(O)OC4COC(O)CC4C3C21
Scaffold Graph level: CC1CC2CCC(C)CC2C2C(C1)CC1CC3C(C4CCCC4)CC(C)C3C(C)C12
Functional groups: COC(=O)C; CC(=O)OC; COC; CO; C=C(C)C; CC(=O)C; coc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Triterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Limonoids
Synonymous chemical names:
rohituka 3
External chemical identifiers:
CID:CID_21600055
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Rohituka 3
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 600.66
Log P RDKit 2.62
Topological polar surface area (Å2) RDKit 158.8
Number of hydrogen bond acceptors RDKit 11
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 32
Number of heavy atoms RDKit 43
Number of heteroatoms RDKit 11
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 12
Stereochemical complexity RDKit 0.38
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 10
Number of sp3 hybridized carbon atoms RDKit 22
Shape complexity RDKit 0.69
Number of rotatable bonds RDKit 6
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 3
Number of aliphatic rings RDKit 5
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 6
Number of saturated carbocycles RDKit 2
Number of saturated heterocycles RDKit 3
Number of saturated rings RDKit 5
Number of Smallest Set of Smallest Rings (SSSR) RDKit 6
Rohituka 3
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 Good
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.290656
Rohituka 3
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -8.67
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