IMPPAT Phytochemical information: 
Torvonin B
Torvonin B
Summary

SMILES: C[C@@H]1CO[C@]2([C@@H](C1)O)OC1C([C@@H]2C)[C@@]2([C@@H](C1)C1C[C@H](O)[C@@H]3[C@](C1CC2)(C)CC[C@@H](C3)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)O)O)C
InChI: InChI=1S/C39H64O13/c1-16-11-27(41)39(47-15-16)17(2)28-26(52-39)14-23-21-13-25(40)24-12-20(7-9-37(24,5)22(21)8-10-38(23,28)6)50-36-34(32(45)30(43)19(4)49-36)51-35-33(46)31(44)29(42)18(3)48-35/h16-36,40-46H,7-15H2,1-6H3/t16-,17-,18+,19+,20-,21?,22?,23-,24+,25-,26?,27+,28?,29-,30+,31-,32-,33+,34+,35-,36-,37+,38-,39-/m0/s1
InChIKey: BMZVZISUTWQFIR-QPOYQENBSA-N
DeepSMILES: C[C@@H]CO[C@][C@@H]C6)O))OCC[C@@H]5C))[C@@][C@@H]C5)CC[C@H]O)[C@@H][C@]C6CC%10)))C)CC[C@@H]C6)O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))O))O)))))))O))O)))))))))))))))C
Scaffold Graph/Node/Bond level: C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1
Scaffold Graph/Node level: C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1
Scaffold Graph level: C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CC6(CCCCC6)CC5CC34)C2)CC1
Functional groups: CO; 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: Steroids and steroid derivatives
ClassyFire Subclass: Steroidal glycosides
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Spirostane steroids
Synonymous chemical names:
torvonin b
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Torvonin B
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 740.93
Log P RDKit 1.44
Topological polar surface area (Å2) RDKit 196.99
Number of hydrogen bond acceptors RDKit 13
Number of hydrogen bond donors RDKit 7
Number of carbon atoms RDKit 39
Number of heavy atoms RDKit 52
Number of heteroatoms RDKit 13
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 24
Stereochemical complexity RDKit 0.62
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 39
Shape complexity RDKit 1
Number of rotatable bonds RDKit 4
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 4
Number of aliphatic rings RDKit 8
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 8
Number of saturated carbocycles RDKit 4
Number of saturated heterocycles RDKit 4
Number of saturated rings RDKit 8
Number of Smallest Set of Smallest Rings (SSSR) RDKit 8
Torvonin B
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 0.2049