IMPPAT Phytochemical information: 
Samadera indica B619376K035
Samadera indica B619376K035
Summary

SMILES: OC1C2OC3OCC4(C1C1(C)C(=O)C=C(C1=CC4=O)C)C(C2)C3=O
InChI: InChI=1S/C18H18O6/c1-7-3-11(19)17(2)8(7)5-12(20)18-6-23-16-13(21)9(18)4-10(24-16)14(22)15(17)18/h3,5,9-10,14-16,22H,4,6H2,1-2H3
InChIKey: LOWXZQPJZXJCRZ-UHFFFAOYSA-N
DeepSMILES: OCCOCOCCC8CC)C=O)C=CC5=CC9=O))))C))))))CC8)C6=O
Scaffold Graph/Node/Bond level: O=C1C=CC2=CC(=O)C34COC5OC(CC3C5=O)CC4C12
Scaffold Graph/Node level: OC1CCC2CC(O)C34COC5OC(CC3C5O)CC4C12
Scaffold Graph level: CC1CCC2CC(C)C34CCC5CC(CC3C5C)CC4C12
Functional groups: CO; COC(OC)C(=O)C; CC(=O)C=C1CC(=O)C=C1C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbonyl compounds
NP Classifier Biosynthetic pathway: Terpenoids
Synonymous chemical names:
Samaderine A, samaderine a
External chemical identifiers:
CID:CID_430174
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Samadera indica B619376K035
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 330.34
Log P RDKit 0.34
Topological polar surface area (Å2) RDKit 89.9
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 18
Number of heavy atoms RDKit 24
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 7
Stereochemical complexity RDKit 0.39
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 7
Number of sp3 hybridized carbon atoms RDKit 11
Shape complexity RDKit 0.61
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 3
Number of aliphatic heterocycles RDKit 2
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 1
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
Samadera indica B619376K035
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 3/75 filter RDKit Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.688722
Samadera indica B619376K035
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -9.05
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 Yes