IMPPAT Phytochemical information: 
Compositin
Compositin
Summary

SMILES: C/C=C(/C(=O)O[C@H]1C[C@@H](O)[C@@]2([C@H]3[C@@]1(C)[C@H]1CC[C@@]4(C(=CC[C@H]4c4ccoc4)[C@@]1([C@@H]([C@@H]3OC2)OC(=O)/C(=C/C)/C)C)C)C)\C
InChI: InChI=1S/C36H48O7/c1-9-20(3)31(38)42-27-17-26(37)34(6)19-41-28-29(34)36(27,8)25-13-15-33(5)23(22-14-16-40-18-22)11-12-24(33)35(25,7)30(28)43-32(39)21(4)10-2/h9-10,12,14,16,18,23,25-30,37H,11,13,15,17,19H2,1-8H3/b20-9+,21-10+/t23-,25-,26+,27-,28+,29-,30+,33-,34+,35-,36-/m0/s1
InChIKey: WEMFUFMJQFVTSW-PYICGYOTSA-N
DeepSMILES: C/C=C/C=O)O[C@H]C[C@@H]O)[C@@][C@H][C@@]6C)[C@H]CC[C@@]C=CC[C@H]5cccoc5))))))))[C@@]6[C@@H][C@@H]%10OC%13)))OC=O)/C=C/C))/C)))))C)))C)))))))C)))))))\C
Scaffold Graph/Node/Bond level: C1=C2C(CCC3C2CC2OCC4CCCC3C42)C(c2ccoc2)C1
Scaffold Graph/Node level: C1CC2COC3CC4C5CCC(C6CCOC6)C5CCC4C(C1)C23
Scaffold Graph level: C1CCC(C2CCC3C2CCC2C3CC3CCC4CCCC2C43)C1
Functional groups: C/C=C(\C)C(=O)OC; CO; CC=C(C)C; coc; COC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Triterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Limonoids
Synonymous chemical names:
compositin
External chemical identifiers:
CID:CID_102060446; ZINC:ZINC000255275224
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Compositin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 592.77
Log P RDKit 6.68
Topological polar surface area (Å2) RDKit 95.2
Number of hydrogen bond acceptors RDKit 7
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 36
Number of heavy atoms RDKit 43
Number of heteroatoms RDKit 7
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 11
Stereochemical complexity RDKit 0.31
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 12
Number of sp3 hybridized carbon atoms RDKit 24
Shape complexity RDKit 0.67
Number of rotatable bonds RDKit 7
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 5
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 6
Number of saturated carbocycles RDKit 3
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 4
Number of Smallest Set of Smallest Rings (SSSR) RDKit 6
Compositin
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 RDKit Failed
Number of Ghose rule violations RDKit 4
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.23
Compositin
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 -5.20
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 3
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes