IMPPAT Phytochemical information: 
Musabalbisiane A
Musabalbisiane A
Summary

SMILES: OC[C@@H]1C[C@@H](O)[C@]2([C@]([C@]31C[C@H](O[C@H]3O)c1cocc1)(C=O)CC[C@H]([C@@]2(CC(=O)O)C(=O)O)O)C=O
InChI: InChI=1S/C23H28O12/c24-8-13-5-16(28)23(11-26)20(10-25,3-1-15(27)22(23,18(31)32)7-17(29)30)21(13)6-14(35-19(21)33)12-2-4-34-9-12/h2,4,9-11,13-16,19,24,27-28,33H,1,3,5-8H2,(H,29,30)(H,31,32)/t13-,14-,15+,16+,19+,20-,21-,22-,23-/m0/s1
InChIKey: OCCSGWHBAQZQOW-ZUKDTQBBSA-N
DeepSMILES: OC[C@@H]C[C@@H]O)[C@][C@][C@@]6C[C@H]O[C@H]5O)))ccocc5))))))))C=O))CC[C@H][C@@]6CC=O)O)))C=O)O)))O)))))C=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; CO[C@@H](O)C; coc; CC(=O)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 A, musabalbisiane a
External chemical identifiers:
CID:CID_131752422; ChEBI:CHEBI:169153; ZINC:ZINC000095619969
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Musabalbisiane A
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 496.47
Log P RDKit -0.51
Topological polar surface area (Å2) RDKit 212.03
Number of hydrogen bond acceptors RDKit 10
Number of hydrogen bond donors RDKit 6
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 8
Number of sp3 hybridized carbon atoms RDKit 15
Shape complexity RDKit 0.65
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 A
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 2
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.263464
Musabalbisiane A
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 -10.83
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