IMPPAT Phytochemical information: 
Actein
Actein
Summary

SMILES: CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC[C@H]2[C@]2([C@@]1(C)[C@H]1[C@H](C)C[C@@]3(O[C@H]1C2)O[C@@H]([C@@]1([C@H]3O1)C)O)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
InChI: InChI=1S/C37H56O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-30,39-42H,8-16H2,1-7H3/t17-,19-,20+,21+,22+,23+,24-,25+,26+,27-,28+,29-,30+,32+,33-,34+,35-,36+,37-/m1/s1
InChIKey: NEWMWGLPJQHSSQ-PSDKAYTQSA-N
DeepSMILES: CC=O)O[C@@H]C[C@@]C[C@@]3CC[C@@H]C[C@@H]6CC[C@H]%11[C@][C@@]%15C)[C@H][C@H]C)C[C@@]O[C@H]6C9)))O[C@@H][C@@][C@H]5O3))C))O))))))))C))))))C)C))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O
Scaffold Graph/Node/Bond level: C1CCC(OC2CCC34CC35CCC3C6CCC7(OCC8OC87)OC6CC3C5CCC4C2)OC1
Scaffold Graph/Node level: C1CCC(OC2CCC34CC35CCC3C6CCC7(OCC8OC87)OC6CC3C5CCC4C2)OC1
Scaffold Graph level: C1CCC(CC2CCC34CC35CCC3C6CCC7(CCC8CC87)CC6CC3C5CCC4C2)CC1
Functional groups: C[C@@]1(OC)O[C@H](O)[C@@]2(C)O[C@@H]12; CC(=O)OC; CO[C@@H](OC)C; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Cycloartanols and derivatives
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Cycloartane triterpenoids
Synonymous chemical names:
actein
External chemical identifiers:
CID:CID_10032468; ChEMBL:CHEMBL3391990; ChEBI:CHEBI:70241; ZINC:ZINC000095627840; FDASRS:I14QO4LW9V; SureChEMBL:SCHEMBL12311788; MolPort-001-740-463
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Actein
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 676.84
Log P RDKit 3.03
Topological polar surface area (Å2) RDKit 156.67
Number of hydrogen bond acceptors RDKit 11
Number of hydrogen bond donors RDKit 4
Number of carbon atoms RDKit 37
Number of heavy atoms RDKit 48
Number of heteroatoms RDKit 11
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 19
Stereochemical complexity RDKit 0.51
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 36
Shape complexity RDKit 0.97
Number of rotatable bonds RDKit 4
Number of aliphatic carbocycles RDKit 5
Number of aliphatic heterocycles RDKit 4
Number of aliphatic rings RDKit 9
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 9
Number of saturated carbocycles RDKit 5
Number of saturated heterocycles RDKit 4
Number of saturated rings RDKit 9
Number of Smallest Set of Smallest Rings (SSSR) RDKit 9
Actein
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 0.198039
Actein
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 -8.06
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