Secondary metabolite: Spiroapplanatumine P



Spiroapplanatumine P
Summary
Molecular formula: C17H20O6
SMILES: OC[C@H]([C@H]1CC[C@@H]([C@@]21Oc1c(C2=O)cc(cc1)O)C(=O)OC)C
InChI: InChI=1S/C17H20O6/c1-9(8-18)12-4-5-13(16(21)22-2)17(12)15(20)11-7-10(19)3-6-14(11)23-17/h3,6-7,9,12-13,18-19H,4-5,8H2,1-2H3/t9-,12-,13-,17-/m1/s1
InChIKey: CJKHTLRUBMTPPH-DMEFTLKTSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organoheterocyclic compounds
Class: Benzofurans
Synonymous chemical names:
spiroapplanatumine p
Chemical structure download



Spiroapplanatumine P
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 320.34
Log P RDKit 1.53
Topological polar surface area (Å2) RDKit 93.06
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 17
Number of heavy atoms RDKit 23
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 4
Stereochemical complexity RDKit 0.24
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 8
Number of sp3 hybridized carbon atoms RDKit 9
Fraction of sp3 hybridized carbon atoms (Fsp3) RDKit 0.53
Shape complexity RDKit 0.53
Number of rotatable bonds SwissADME 4
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 3
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 3



Spiroapplanatumine P
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 Good
GSK 4/400 filter RDKit Good
Number of Leadlikeness violations SwissADME 0
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.82



Spiroapplanatumine P
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.05
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