IMPPAT Phytochemical information: 
Amyrin,beta
Amyrin,beta
Summary

SMILES: OC1CCC2(C(C1(C)C)CCC1(C2CC=C2C1(C)CCC1(C2CC(C)(C)CC1)C)C)C.CC1CCC2(C(C1C)C1=CCC3C(C1(CC2)C)(C)CCC1C3(C)CCC(C1(C)C)O)C
InChI: InChI=1S/2C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8;1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3;9,21-24,31H,10-19H2,1-8H3
InChIKey: KLPLVBZXFRYHBV-UHFFFAOYSA-N
DeepSMILES: OCCCCCC6C)C))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C)))))))))C)))))C.CCCCCCC6C))C=CCCCC6CC%10))C))C)CCCC6C)CCCC6C)C))O))))))))))))))C
Functional groups: CO; CC=C(C)C
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: Oleanane triterpenoids|Ursane and Taraxastane triterpenoids
Synonymous chemical names:
amyrin,beta
External chemical identifiers:
CID:CID_225687
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Amyrin,beta
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 853.46
Log P RDKit 16.19
Topological polar surface area (Å2) RDKit 40.46
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 60
Number of heavy atoms RDKit 62
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 18
Stereochemical complexity RDKit 0.3
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 56
Shape complexity RDKit 0.93
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 10
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 10
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 10
Number of saturated carbocycles RDKit 8
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 8
Number of Smallest Set of Smallest Rings (SSSR) RDKit 10
Amyrin,beta
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 4
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 0.238417
Amyrin,beta
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Insoluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME 1.39
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 No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes