IMPPAT Phytochemical information: 
elaeodendroside B
elaeodendroside B
Summary

SMILES: CO[C@H]1CCO[C@@H]2[C@@]1(O)O[C@@H]1C[C@@]3(C)C(=C[C@H]1O2)CC[C@@H]1[C@@H]3CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C
InChI: InChI=1S/C29H40O8/c1-26-14-22-21(36-25-29(32,37-22)23(33-3)8-11-34-25)13-17(26)4-5-20-19(26)6-9-27(2)18(7-10-28(20,27)31)16-12-24(30)35-15-16/h12-13,18-23,25,31-32H,4-11,14-15H2,1-3H3/t18-,19+,20-,21-,22-,23+,25+,26+,27-,28+,29+/m1/s1
InChIKey: GKRZHFATSIESKX-VXCHEOLLSA-N
DeepSMILES: CO[C@H]CCO[C@@H][C@@]6O)O[C@@H]C[C@@]C)C=C[C@H]6O%10)))CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C
Scaffold Graph/Node/Bond level: O=C1C=C(C2CCC3C2CCC2C4CC5OC6CCCOC6OC5C=C4CCC23)CO1
Scaffold Graph/Node level: OC1CC(C2CCC3C2CCC2C4CC5OC6CCCOC6OC5CC4CCC23)CO1
Scaffold Graph level: CC1CCC(C2CCC3C2CCC2C4CC5CC6CCCCC6CC5CC4CCC23)C1
Functional groups: CC1=CC(=O)OC1; COC; CO[C@H]1OCCO[C@@]1(O)C; CC(=CC)C; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Hydroxysteroids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Cardenolides
Synonymous chemical names:
elaeodendroside b
External chemical identifiers:
CID:CID_15454172; ChEMBL:CHEMBL388773; ChEBI:CHEBI:65825; ZINC:ZINC000044069950
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
elaeodendroside B
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 516.63
Log P RDKit 3.01
Topological polar surface area (Å2) RDKit 103.68
Number of hydrogen bond acceptors RDKit 8
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 29
Number of heavy atoms RDKit 37
Number of heteroatoms RDKit 8
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 11
Stereochemical complexity RDKit 0.38
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 5
Number of sp3 hybridized carbon atoms RDKit 24
Shape complexity RDKit 0.83
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 3
Number of aliphatic rings RDKit 7
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 7
Number of saturated carbocycles RDKit 3
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 5
Number of Smallest Set of Smallest Rings (SSSR) RDKit 7
elaeodendroside B
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 3
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.43
elaeodendroside B
ADME 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 -8.30
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 Yes