IMPPAT Phytochemical information: 
Musabalbisiane B
Musabalbisiane B
Summary

SMILES: OC[C@@H]1C[C@@H](O)[C@]2([C@]([C@]31C[C@H](O[C@H]3O)c1cocc1)(CO)CC[C@H]([C@]2(C=O)CC(=O)O)O)C(=O)O
InChI: InChI=1S/C23H30O12/c24-8-13-5-16(28)23(18(31)32)20(10-25,7-17(29)30)15(27)1-3-21(23,11-26)22(13)6-14(35-19(22)33)12-2-4-34-9-12/h2,4,9-10,13-16,19,24,26-28,33H,1,3,5-8,11H2,(H,29,30)(H,31,32)/t13-,14-,15+,16+,19+,20+,21-,22-,23-/m0/s1
InChIKey: DGMXGJQMPUKDQN-VLGBJMDQSA-N
DeepSMILES: OC[C@@H]C[C@@H]O)[C@][C@][C@@]6C[C@H]O[C@H]5O)))ccocc5))))))))CO))CC[C@H][C@]6C=O))CC=O)O))))O)))))C=O)O
Scaffold Graph/Node/Bond level: c1cc(C2CC3(CCCC4CCCCC43)CO2)co1
Scaffold Graph/Node level: C1CCC2C(C1)CCCC21COC(C2CCOC2)C1
Scaffold Graph level: C1CCC(C2CCC3(CCCC4CCCCC43)C2)C1
Functional groups: CO; CC(=O)O; CO[C@@H](O)C; coc; CC=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Diterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Diterpenoids
NP Classifier Class: Colensane and Clerodane diterpenoids
Synonymous chemical names:
Musabalbisiane B, musabalbisiane b
External chemical identifiers:
CID:CID_131752423; ZINC:ZINC000095619970
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Musabalbisiane B
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 498.48
Log P RDKit -0.72
Topological polar surface area (Å2) RDKit 215.19
Number of hydrogen bond acceptors RDKit 10
Number of hydrogen bond donors RDKit 7
Number of carbon atoms RDKit 23
Number of heavy atoms RDKit 35
Number of heteroatoms RDKit 12
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 9
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 16
Shape complexity RDKit 0.7
Number of rotatable bonds RDKit 7
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 3
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 4
Number of saturated carbocycles RDKit 2
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
Musabalbisiane B
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 2
Ghose rule RDKit Failed
Veber rule RDKit Bad
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.23
Musabalbisiane B
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.11
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -10.74
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 No
P-glycoprotein substrate SwissADME No