Secondary metabolite: 6β,11,12-Trihydroxytremul-1(10)-ene



6β,11,12-Trihydroxytremul-1(10)-ene
Summary
Molecular formula: C15H26O3
SMILES: OC[C@H]1[C@@H](CO)CC[C@@]([C@H]2C1=CC(C2)(C)C)(C)O
InChI: InChI=1S/C15H26O3/c1-14(2)6-11-12(9-17)10(8-16)4-5-15(3,18)13(11)7-14/h6,10,12-13,16-18H,4-5,7-9H2,1-3H3/t10-,12+,13-,15-/m1/s1
InChIKey: JBCTUOAHMOVMOD-CQROYNQRSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organic oxygen compounds
Class: Organooxygen compounds
Sub class: Alcohols and polyols
Synonymous chemical names:
6β,11,12-trihydroxytremul-1(10)-ene
Chemical structure download



6β,11,12-Trihydroxytremul-1(10)-ene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 254.37
Log P RDKit 1.72
Topological polar surface area (Å2) RDKit 60.69
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 3
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 18
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 4
Stereochemical complexity RDKit 0.27
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 13
Fraction of sp3 hybridized carbon atoms (Fsp3) RDKit 0.87
Shape complexity RDKit 0.87
Number of rotatable bonds SwissADME 2
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 1
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2



6β,11,12-Trihydroxytremul-1(10)-ene
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Egan filter RDKit Good
Pfizer’s 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Number of Leadlikeness violations SwissADME 0
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.66



6β,11,12-Trihydroxytremul-1(10)-ene
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.18
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 No




Designed by R.P. Vivek-Ananth, M Karthikeyan and Ajaya Kumar Sahoo