Secondary metabolite: Agariblazeispirol A



Agariblazeispirol A
Summary
Molecular formula: C25H34O4
SMILES: COc1ccc2c(c1C)C=C[C@]13[C@]2(C)CC[C@@H]3[C@@H]([C@]2(O1)OC([C@H]([C@H]2O)C)(C)C)C
InChI: InChI=1S/C25H34O4/c1-14-17-10-13-24-18(11-12-23(24,6)19(17)8-9-20(14)27-7)15(2)25(29-24)21(26)16(3)22(4,5)28-25/h8-10,13,15-16,18,21,26H,11-12H2,1-7H3/t15-,16-,18+,21+,23+,24-,25+/m0/s1
InChIKey: XANOSTKMMIEIMI-XJOOGWOKSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Benzenoids
Class: Naphthalenes
Synonymous chemical names:
agariblazeispirol a
Chemical structure download



Agariblazeispirol A
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 398.54
Log P RDKit 4.61
Topological polar surface area (Å2) RDKit 47.92
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 25
Number of heavy atoms RDKit 29
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 7
Stereochemical complexity RDKit 0.28
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 8
Number of sp3 hybridized carbon atoms RDKit 17
Fraction of sp3 hybridized carbon atoms (Fsp3) RDKit 0.68
Shape complexity RDKit 0.68
Number of rotatable bonds SwissADME 1
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 4
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 5
Number of saturated carbocycles RDKit 1
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5



Agariblazeispirol A
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 Bad
Number of Leadlikeness violations SwissADME 2
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.75



Agariblazeispirol A
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.44
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
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