IMPPAT Phytochemical information: 
Murrayenol

Murrayenol
Summary

SMILES: OC1OC(CC1C1CCC2(C1(C)CCC1C2=CCC2C1(C)C=CC(C2(C)C)O)C)C1OC1(C)C
InChI: InChI=1S/C30H46O4/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(33-25(17)32)24-27(3,4)34-24/h8,12-13,17-19,21-25,31-32H,9-11,14-16H2,1-7H3
InChIKey: IXMBCIFWOAKVNY-UHFFFAOYSA-N
DeepSMILES: OCOCCC5CCCCC5C)CCCC6=CCCC6C)C=CCC6C)C))O)))))))))))))C)))))))COC3C)C
Scaffold Graph/Node/Bond level: C1=CC2C(CC=C3C2CCC2C3CCC2C2COC(C3CO3)C2)CC1
Scaffold Graph/Node level: C1CCC2C(C1)CCC1C2CCC2C(C3COC(C4CO4)C3)CCC21
Scaffold Graph level: C1CCC2C(C1)CCC1C2CCC2C(C3CCC(C4CC4)C3)CCC21
Functional groups: COC(O)C; CC=C(C)C; CC=CC; CO; CC1OC1(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: Apotirucallane triterpenoids
Synonymous chemical names:
murrayenol
External chemical identifiers:
CID:CID_73086673; ChEBI:CHEBI:169189
Chemical structure download


Murrayenol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 470.69
Log P RDKit 5.63
Topological polar surface area (Å2) RDKit 62.22
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 30
Number of heavy atoms RDKit 34
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 11
Stereochemical complexity RDKit 0.37
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 26
Shape complexity RDKit 0.87
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 6
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 6
Number of saturated carbocycles RDKit 2
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 4
Number of Smallest Set of Smallest Rings (SSSR) RDKit 6


Murrayenol
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 3
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.41


Murrayenol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly 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 -5.00
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