IMPPAT Phytochemical information: 
Samaderine B
Samaderine B
Summary

SMILES: O=C1C=C(C)[C@H]2[C@@]([C@@H]1O)(C)[C@H]1[C@@H](O)[C@@H]3OC(=O)[C@@H]4[C@@]1(C(=O)C2)CO[C@]34C
InChI: InChI=1S/C19H22O7/c1-7-4-9(20)14(23)17(2)8(7)5-10(21)19-6-25-18(3)13(19)16(24)26-15(18)11(22)12(17)19/h4,8,11-15,22-23H,5-6H2,1-3H3/t8-,11+,12+,13-,14+,15-,17-,18-,19+/m0/s1
InChIKey: CVLVYBSPYHCGGU-VQXUUFQGSA-N
DeepSMILES: O=CC=CC)[C@H][C@@][C@@H]6O))C)[C@H][C@@H]O)[C@@H]OC=O)[C@@H][C@@]7C=O)C%11))CO[C@]85C
Scaffold Graph/Node/Bond level: O=C1C=CC2CC(=O)C34COC5C(CC3C2C1)OC(=O)C54
Scaffold Graph/Node level: OC1CCC2CC(O)C34COC5C(CC3C2C1)OC(O)C54
Scaffold Graph level: CC1CCC2CC(C)C34CCC5C(CC(C)C53)CC4C2C1
Functional groups: CC(=CC(=O)C)C; CO; COC(=O)C; CC(=O)C; COC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Terpene lactones
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Quassinoids
Synonymous chemical names:
Samaderine B, samaderine b
External chemical identifiers:
CID:CID_11035822; ChEMBL:CHEMBL2270647; ChEBI:CHEBI:66159; ZINC:ZINC000096085511; FDASRS:OCY7Y83SPV
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Samaderine B
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 362.38
Log P RDKit -0.22
Topological polar surface area (Å2) RDKit 110.13
Number of hydrogen bond acceptors RDKit 7
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 19
Number of heavy atoms RDKit 26
Number of heteroatoms RDKit 7
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 9
Stereochemical complexity RDKit 0.47
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 5
Number of sp3 hybridized carbon atoms RDKit 14
Shape complexity RDKit 0.74
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 2
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 4
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
Samaderine B
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.57
Samaderine B
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 -9.47
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