IMPPAT Phytochemical information: 
Colubrin
Colubrin
Summary

SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2OC(=O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]42CO[C@]2(C4)[C@@H]3[C@@](C)(O)C[C@@H](O2)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
InChI: InChI=1S/C48H76O18/c1-22(2)15-24-16-46(8,57)39-25-9-10-30-44(6)13-12-31(43(4,5)29(44)11-14-45(30,7)47(25)20-48(39,66-24)60-21-47)63-41-38(61-23(3)50)36(27(52)19-59-41)64-42-37(34(55)33(54)28(17-49)62-42)65-40-35(56)32(53)26(51)18-58-40/h15,24-42,49,51-57H,9-14,16-21H2,1-8H3/t24-,25+,26+,27-,28+,29-,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40-,41-,42-,44-,45+,46-,47-,48-/m0/s1
InChIKey: ZIUOAVDHMLNSNY-QGEXMSAISA-N
DeepSMILES: OC[C@H]O[C@@H]O[C@H][C@@H]O)CO[C@H][C@@H]6OC=O)C))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@]6CO[C@]C5)[C@@H]6[C@@]C)O)C[C@@H]O6)C=CC)C)))))))))))))))C)))))C))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O
Scaffold Graph/Node/Bond level: C1CCC(OC2CCCOC2OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)C2)OC1
Scaffold Graph/Node level: C1CCC(OC2CCCOC2OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)C2)OC1
Scaffold Graph level: C1CCC(CC2CCCCC2CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC67CCC54C7)C3)C2)CC1
Functional groups: CC(=O)OC; CC(C)=CC; CO; CO[C@@H](C)OC; CO[C@H](C)OC; CO[C@](C)(C)OC
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: Dammarane and Protostane triterpenoids
Synonymous chemical names:
colubrin
External chemical identifiers:
CID:441914; ChEBI:3825; ZINC:ZINC000255287157
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Colubrin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 941.12
Log P RDKit 1.18
Topological polar surface area (Å2) RDKit 261.98
Number of hydrogen bond acceptors RDKit 18
Number of hydrogen bond donors RDKit 8
Number of carbon atoms RDKit 48
Number of heavy atoms RDKit 66
Number of heteroatoms RDKit 18
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 24
Stereochemical complexity RDKit 0.5
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 45
Shape complexity RDKit 0.94
Number of rotatable bonds RDKit 10
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 5
Number of aliphatic rings RDKit 9
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 9
Number of saturated carbocycles RDKit 4
Number of saturated heterocycles RDKit 5
Number of saturated rings RDKit 9
Number of Smallest Set of Smallest Rings (SSSR) RDKit 9
Colubrin
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 0.0917