IMPPAT Phytochemical information: 
(+)-MBF-OH dimer
(+)-MBF-OH dimer
Summary

SMILES: CC1(C)[C@@H]2CC[C@@]1(C)[C@@H]1[C@H]2C[C@H](O1)O[C@@H]1C[C@@H]2[C@H](O1)[C@]1(C([C@@H]2CC1)(C)C)C
InChI: InChI=1S/C24H38O3/c1-21(2)15-7-9-23(21,5)19-13(15)11-17(26-19)25-18-12-14-16-8-10-24(6,20(14)27-18)22(16,3)4/h13-20H,7-12H2,1-6H3/t13-,14-,15+,16+,17-,18-,19-,20-,23-,24-/m0/s1
InChIKey: VUDXCBLBKXFCNA-VFQSMPPFSA-N
DeepSMILES: CCC)[C@@H]CC[C@@]5C)[C@@H][C@H]6C[C@H]O5)O[C@@H]C[C@@H][C@H]O5)[C@]C[C@@H]5CC5)))C)C))C
Scaffold Graph/Node/Bond level: C1CC2CC1C1CC(OC3CC4C5CCC(C5)C4O3)OC21
Scaffold Graph/Node level: C1CC2CC1C1CC(OC3CC4C5CCC(C5)C4O3)OC21
Scaffold Graph level: C(C1CC2C3CCC(C3)C2C1)C1CC2C3CCC(C3)C2C1
Functional groups: C[C@@H](O[C@H](C)OC)OC
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: Sesquiterpenoids
Synonymous chemical names:
(+)-MBF-OH dimer
External chemical identifiers:
CID:CID_12916568; Molport-003-928-665
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
(+)-MBF-OH dimer
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 374.57
Log P RDKit 5.38
Topological polar surface area (Å2) RDKit 27.69
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 24
Number of heavy atoms RDKit 27
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 10
Stereochemical complexity RDKit 0.42
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 24
Shape complexity RDKit 1
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 6
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 6
Number of saturated carbocycles RDKit 4
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 6
Number of Smallest Set of Smallest Rings (SSSR) RDKit 6
(+)-MBF-OH dimer
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 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.649519
(+)-MBF-OH dimer
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 Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.25
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No