Secondary metabolite: Elfvingic acid D



Elfvingic acid D
Summary
Molecular formula: C30H42O9
SMILES: O=C(C[C@@](C1=C[C@H]([C@@]2([C@]1(C)C(=O)C=C1[C@@]32O[C@H]3C[C@@H]2[C@]1(C)C[C@@H](O)[C@@H](C2(C)C)O)C)O)(O)C)CC(C(=O)O)C
InChI: InChI=1S/C30H42O9/c1-14(24(36)37)8-15(31)12-27(5,38)19-10-21(34)29(7)28(19,6)20(33)9-18-26(4)13-16(32)23(35)25(2,3)17(26)11-22-30(18,29)39-22/h9-10,14,16-17,21-23,32,34-35,38H,8,11-13H2,1-7H3,(H,36,37)/t14?,16-,17+,21-,22+,23+,26+,27+,28+,29-,30-/m1/s1
InChIKey: DRCONWGQHWLZJX-JKCMNWTCSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules
Class: Steroids and steroid derivatives
Sub class: Bile acids, alcohols and derivatives
Synonymous chemical names:
elfvingic acid d
Chemical structure download



Elfvingic acid D
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 546.66
Log P RDKit 1.95
Topological polar surface area (Å2) RDKit 164.89
Number of hydrogen bond acceptors RDKit 8
Number of hydrogen bond donors RDKit 5
Number of carbon atoms RDKit 30
Number of heavy atoms RDKit 39
Number of heteroatoms RDKit 9
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 7
Number of sp3 hybridized carbon atoms RDKit 23
Fraction of sp3 hybridized carbon atoms (Fsp3) RDKit 0.77
Shape complexity RDKit 0.77
Number of rotatable bonds SwissADME 6
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 5
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 5
Number of saturated carbocycles RDKit 2
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5



Elfvingic acid D
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer’s 3/75 filter RDKit Good
GSK 4/400 filter RDKit Bad
Number of Leadlikeness violations SwissADME 1
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.25



Elfvingic acid D
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.11
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -9.93
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 No




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