IMPPAT Phytochemical information: 
Musabalbisiane C
Musabalbisiane C
Summary

SMILES: C/C=C(/C(=O)O[C@@H]1CC[C@]2([C@]([C@@]1(CO)CC(=O)O)(CO)[C@H](O)C[C@H]([C@@]12C[C@H](O[C@H]1O)c1cocc1)CO)CO)\C
InChI: InChI=1S/C28H40O12/c1-3-16(2)23(36)40-21-4-6-26(14-31)27(9-19(39-24(27)37)17-5-7-38-12-17)18(11-29)8-20(33)28(26,15-32)25(21,13-30)10-22(34)35/h3,5,7,12,18-21,24,29-33,37H,4,6,8-11,13-15H2,1-2H3,(H,34,35)/b16-3+/t18-,19-,20+,21+,24+,25+,26-,27-,28+/m0/s1
InChIKey: CPJNTZBFGMGXON-DFBMNNFESA-N
DeepSMILES: C/C=C/C=O)O[C@@H]CC[C@][C@][C@@]6CO))CC=O)O))))CO))[C@H]O)C[C@H][C@]6C[C@H]O[C@H]5O)))ccocc5))))))))CO))))))CO))))))))\C
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: coc; C/C=C(\C)C(=O)OC; CO; CC(=O)O; CO[C@@H](O)C
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
Synonymous chemical names:
musabalbisiane c, Musabalbisiane C
External chemical identifiers:
CID:CID_131752424; ZINC:ZINC000095619971
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Musabalbisiane C
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 568.62
Log P RDKit 0.5
Topological polar surface area (Å2) RDKit 207.35
Number of hydrogen bond acceptors RDKit 11
Number of hydrogen bond donors RDKit 7
Number of carbon atoms RDKit 28
Number of heavy atoms RDKit 40
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 0.32
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 8
Number of sp3 hybridized carbon atoms RDKit 20
Shape complexity RDKit 0.71
Number of rotatable bonds RDKit 10
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 C
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 3
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 3
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 0.160547
Musabalbisiane C
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.11
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -10.14
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