IMPPAT Phytochemical information: 
Anodendroside A
Anodendroside A
Summary

SMILES: O=C1OCC(=C1)C1=CCC2(C1(C)C(=O)C(O)C1C32OC3CC2C1(C)CCC(C2)OC1OC(C)C2C(C1=O)OCO2)O
InChI: InChI=1S/C30H36O11/c1-13-22-23(38-12-37-22)20(32)26(39-13)40-16-4-6-27(2)15(9-16)10-18-30(41-18)24(27)21(33)25(34)28(3)17(5-7-29(28,30)35)14-8-19(31)36-11-14/h5,8,13,15-16,18,21-24,26,33,35H,4,6-7,9-12H2,1-3H3
InChIKey: FZTFTQQEDWRXFP-UHFFFAOYSA-N
DeepSMILES: O=COCC=C5)C=CCCC5C)C=O)CO)CC6OC3CCC7C)CCCC6)OCOCC)CCC6=O))OCO5))))))))))))))))))))))O
Scaffold Graph/Node/Bond level: O=C1C=C(C2=CCC3C2C(=O)CC2C4CCC(OC5OCC6OCOC6C5=O)CC4CC4OC432)CO1
Scaffold Graph/Node level: OC1CC(C2CCC3C2C(O)CC2C4CCC(OC5OCC6OCOC6C5O)CC4CC4OC423)CO1
Scaffold Graph level: CC1CCC(C2CCC3C2C(C)CC2C4CCC(CC5CCC6CCCC6C5C)CC4CC4CC423)C1
Functional groups: CC=C(C1=CC(=O)OC1)C; CC(=O)C; CO; CC1OC1(C)C; COC(OC)C(=O)C; C1COCO1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Steroidal glycosides
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
Synonymous chemical names:
anodendroside a
External chemical identifiers:
CID:CID_544139
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Anodendroside A
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 572.61
Log P RDKit 0.89
Topological polar surface area (Å2) RDKit 150.35
Number of hydrogen bond acceptors RDKit 11
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 30
Number of heavy atoms RDKit 41
Number of heteroatoms RDKit 11
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 13
Stereochemical complexity RDKit 0.43
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 7
Number of sp3 hybridized carbon atoms RDKit 23
Shape complexity RDKit 0.77
Number of rotatable bonds RDKit 3
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 4
Number of aliphatic rings RDKit 8
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 8
Number of saturated carbocycles RDKit 3
Number of saturated heterocycles RDKit 3
Number of saturated rings RDKit 6
Number of Smallest Set of Smallest Rings (SSSR) RDKit 8
Anodendroside A
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.281903
Anodendroside A
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
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 -9.80
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 Yes