IMPPAT Phytochemical information: 
Salimuzzalin
Salimuzzalin
Summary

SMILES: CC(=O)OC1OC(C=C1[C@@H]1CC=C2[C@@]1(C)CC[C@H]1[C@@]2(C)[C@H](O)C[C@@H]2[C@]1(C)C=CC(=O)C2(C)C)OC(=O)C
InChI: InChI=1S/C30H40O7/c1-16(31)35-25-14-18(26(37-25)36-17(2)32)19-8-9-20-28(19,5)12-10-21-29(6)13-11-23(33)27(3,4)22(29)15-24(34)30(20,21)7/h9,11,13-14,19,21-22,24-26,34H,8,10,12,15H2,1-7H3/t19-,21+,22-,24+,25?,26?,28-,29+,30-/m0/s1
InChIKey: POGMJXVEJYUJQY-YEOFLSRVSA-N
DeepSMILES: CC=O)OCOCC=C5[C@@H]CC=C[C@@]5C)CC[C@H][C@@]6C)[C@H]O)C[C@@H][C@]6C)C=CC=O)C6C)C))))))))))))))))))))OC=O)C
Scaffold Graph/Node/Bond level: O=C1C=CC2C(CCC3C4=CCC(C5=CCOC5)C4CCC32)C1
Scaffold Graph/Node level: OC1CCC2C(CCC3C2CCC2C(C4CCOC4)CCC23)C1
Scaffold Graph level: CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CCC23)C1
Functional groups: CC(=O)OC1C=C(C)C(OC(C)=O)O1; CC=C(C)C; CO; CC(=O)C=CC
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: Apotirucallane triterpenoids|Limonoids
Synonymous chemical names:
salimuzzalin
External chemical identifiers:
CID:CID_15840157
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Salimuzzalin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 512.64
Log P RDKit 4.64
Topological polar surface area (Å2) RDKit 99.13
Number of hydrogen bond acceptors RDKit 7
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 30
Number of heavy atoms RDKit 37
Number of heteroatoms RDKit 7
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 9
Stereochemical complexity RDKit 0.3
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 9
Number of sp3 hybridized carbon atoms RDKit 21
Shape complexity RDKit 0.7
Number of rotatable bonds RDKit 5
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 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 5
Number of saturated carbocycles RDKit 2
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
Salimuzzalin
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 3
Ghose filter RDKit Failed
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 0.434314
Salimuzzalin
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 No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.54
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes