Secondary metabolite: (+)-(3S,6R,7R,10S)-tremul-1-ene-6,10,12-triol



(+)-(3S,6R,7R,10S)-tremul-1-ene-6,10,12-triol
Summary
Molecular formula: C15H26O3
SMILES: OC[C@H]1CC[C@@]([C@H]2C(=C1C)[C@@H](O)C(C2)(C)C)(C)O
InChI: InChI=1S/C15H26O3/c1-9-10(8-16)5-6-15(4,18)11-7-14(2,3)13(17)12(9)11/h10-11,13,16-18H,5-8H2,1-4H3/t10-,11-,13-,15-/m1/s1
InChIKey: KAHAKMSPIVIBRW-NLRBGTRBSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organic oxygen compounds
Class: Organooxygen compounds
Sub class: Alcohols and polyols
Synonymous chemical names:
(+)-(3s,6r,7r,10s)-tremul-1-ene-6,10,12-triol
Chemical structure download



(+)-(3S,6R,7R,10S)-tremul-1-ene-6,10,12-triol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 254.37
Log P RDKit 1.86
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 1
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



(+)-(3S,6R,7R,10S)-tremul-1-ene-6,10,12-triol
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
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 0.63



(+)-(3S,6R,7R,10S)-tremul-1-ene-6,10,12-triol
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 -7.5
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