IMPPAT Phytochemical information: 
Rutaevine acetate
Rutaevine acetate
Summary

SMILES: CC(=O)O[C@H]1C(=O)C2C(C)(C)OC3C2(C2[C@]1(C)[C@@]14O[C@@H]1C(=O)OC(C4(CC2)C)c1cocc1)COC(=O)C3
InChI: InChI=1S/C28H32O10/c1-13(29)35-21-18(31)19-24(2,3)37-16-10-17(30)34-12-27(16,19)15-6-8-25(4)20(14-7-9-33-11-14)36-23(32)22-28(25,38-22)26(15,21)5/h7,9,11,15-16,19-22H,6,8,10,12H2,1-5H3/t15?,16?,19?,20?,21-,22+,25?,26-,27?,28+/m0/s1
InChIKey: YBJGIQUVRQCMSY-HOVZVZJHSA-N
DeepSMILES: CC=O)O[C@H]C=O)CCC)C)OCC5C[C@]9C)[C@@]O[C@@H]3C=O)OCC7CC%11))C))ccocc5)))))))))))))COC=O)C6
Scaffold Graph/Node/Bond level: O=C1CC2OCC3C(=O)CC4C(CCC5C(c6ccoc6)OC(=O)C6OC654)C23CO1
Scaffold Graph/Node level: OC1CC2OCC3C(O)CC4C(CCC5C(C6CCOC6)OC(O)C6OC546)C23CO1
Scaffold Graph level: CC1CCC23C(CCC2C(C)CC2C3CCC3C(C4CCCC4)CC(C)C4CC432)C1
Functional groups: CC(=O)OC; COC(=O)C; CC(=O)C; COC; C[C@]12CCOC(=O)[C@H]1O2; coc
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: Triterpenoids
NP Classifier Class: Limonoids
Synonymous chemical names:
Rutaevine acetate
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Rutaevine acetate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 528.55
Log P RDKit 2.68
Topological polar surface area (Å2) RDKit 130.87
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 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 10
Stereochemical complexity RDKit 0.36
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 3
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 4
Number of aliphatic rings RDKit 6
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 7
Number of saturated carbocycles RDKit 2
Number of saturated heterocycles RDKit 4
Number of saturated rings RDKit 6
Number of Smallest Set of Smallest Rings (SSSR) RDKit 7
Rutaevine acetate
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 1
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.32
Rutaevine acetate
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 -8.22
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 Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes