IMPPAT Phytochemical information: 
Baliospermin
Baliospermin
Summary

SMILES: CCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)[C@@H]1O[C@]1(CO)[C@H]([C@]1([C@H]3C=C(C1=O)C)O)O)O
InChI: InChI=1S/C32H50O8/c1-6-7-8-9-10-11-12-13-14-15-22(34)39-30-17-20(3)31(37)21-16-19(2)25(35)32(21,38)27(36)29(18-33)26(40-29)23(31)24(30)28(30,4)5/h16,20-21,23-24,26-27,33,36-38H,6-15,17-18H2,1-5H3/t20-,21+,23-,24-,26+,27-,29+,30+,31+,32-/m1/s1
InChIKey: JGUYJMIAKPTIAH-MTAILJIJSA-N
DeepSMILES: CCCCCCCCCCCC=O)O[C@@]C[C@@H]C)[C@][C@H][C@@H]6C7C)C)))[C@@H]O[C@]3CO))[C@H][C@][C@H]8C=CC5=O))C))))O))O))))))O
Scaffold Graph/Node/Bond level: O=C1C=CC2C1CC1OC1C1C3CC3CCC21
Scaffold Graph/Node level: OC1CCC2C1CC1OC1C1C3CC3CCC21
Scaffold Graph level: CC1CCC2C1CC1CC1C1C3CC3CCC21
Functional groups: CC1=CCCC1=O; CO; CC(=O)OC; C[C@]1(C)O[C@H]1C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Monoterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Diterpenoids
NP Classifier Class: Tetracyclic diterpenoids|Tigliane diterpenoids
Synonymous chemical names:
baliospermin
External chemical identifiers:
CID:CID_442006; ChEBI:CHEBI:2987; ZINC:ZINC000008234241
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Baliospermin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 562.74
Log P RDKit 3.61
Topological polar surface area (Å2) RDKit 136.82
Number of hydrogen bond acceptors RDKit 8
Number of hydrogen bond donors RDKit 4
Number of carbon atoms RDKit 32
Number of heavy atoms RDKit 40
Number of heteroatoms RDKit 8
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 10
Stereochemical complexity RDKit 0.31
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 28
Shape complexity RDKit 0.88
Number of rotatable bonds RDKit 13
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 3
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 4
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
Baliospermin
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 Bad
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.16
Baliospermin
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -6.10
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 Yes
P-glycoprotein substrate SwissADME Yes