IMPPAT Phytochemical information: 
Bullatanocin
Bullatanocin
Summary

SMILES: CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CCC([C@@H]1CCC(O1)CCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O
InChI: InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(39)35-23-24-36(45-35)33(41)21-20-32(40)34-22-19-30(44-34)17-14-11-9-10-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3/t27-,29+,30?,31-,32?,33+,34-,35+,36+/m0/s1
InChIKey: HKMBLJVHVBJAIH-AWBVYYHPSA-N
DeepSMILES: CCCCCCCCCC[C@@H][C@H]CC[C@@H]O5)[C@@H]CCC[C@@H]CCCO5)CCCCCCC[C@H]CC=C[C@@H]OC5=O)))C)))))O)))))))))))))O))))O))))))O
Scaffold Graph/Node/Bond level: O=C1OCC=C1CCCCCCCCCC1CCC(CCCCC2CCCO2)O1
Scaffold Graph/Node level: OC1OCCC1CCCCCCCCCC1CCC(CCCCC2CCCO2)O1
Scaffold Graph level: CC1CCCC1CCCCCCCCCC1CCC(CCCCC2CCCC2)C1
Functional groups: CC1=CCOC1=O; CO; COC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Fatty Acyls
ClassyFire Subclass: Fatty alcohols
NP Classifier Biosynthetic pathway: Polyketides
NP Classifier Superclass: Linear polyketides
NP Classifier Class: Acetogenins
Synonymous chemical names:
annonin iv
External chemical identifiers:
CID:CID_180483
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Bullatanocin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 638.93
Log P RDKit 6.83
Topological polar surface area (Å2) RDKit 125.68
Number of hydrogen bond acceptors RDKit 8
Number of hydrogen bond donors RDKit 4
Number of carbon atoms RDKit 37
Number of heavy atoms RDKit 45
Number of heteroatoms RDKit 8
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 9
Stereochemical complexity RDKit 0.24
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 34
Shape complexity RDKit 0.92
Number of rotatable bonds RDKit 25
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 3
Number of aliphatic rings RDKit 3
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 3
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
Bullatanocin
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 4
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.063364
Bullatanocin
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -4.40
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 Yes
P-glycoprotein substrate SwissADME No