IMPPAT Phytochemical information: 
Teixidol
Teixidol
Summary

SMILES: CC(=O)O[C@H]1C[C@]2(C(=C1C)[C@@H](OC(=O)C)[C@@H]([C@]1([C@H]([C@@H]2OC(=O)C)C(=C)[C@@H](O)CC1)C)OC(=O)C)C(O)(C)C
InChI: InChI=1S/C28H40O10/c1-13-19(33)10-11-27(9)22(13)24(37-17(5)31)28(26(7,8)34)12-20(35-15(3)29)14(2)21(28)23(36-16(4)30)25(27)38-18(6)32/h19-20,22-25,33-34H,1,10-12H2,2-9H3/t19-,20-,22-,23+,24-,25-,27+,28+/m0/s1
InChIKey: GIBDQJXCQKGHJG-IGPWBEFCSA-N
DeepSMILES: CC=O)O[C@H]C[C@]C=C5C))[C@@H]OC=O)C)))[C@@H][C@][C@H][C@@H]7OC=O)C))))C=C)[C@@H]O)CC6)))))C))OC=O)C))))))CO)C)C
Scaffold Graph/Node/Bond level: C=C1CCCC2CCC3=CCCC3CC12
Scaffold Graph/Node level: CC1CCCC2CCC3CCCC3CC12
Scaffold Graph level: CC1CCCC2CCC3CCCC3CC12
Functional groups: CC(=O)OC; CO; CC(=C(C)C)C; C=C(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Diterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Diterpenoids
NP Classifier Class: Taxane diterpenoids
Synonymous chemical names:
teixidol
External chemical identifiers:
CID:CID_101997932
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Teixidol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 536.62
Log P RDKit 2.54
Topological polar surface area (Å2) RDKit 145.66
Number of hydrogen bond acceptors RDKit 10
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 28
Number of heavy atoms RDKit 38
Number of heteroatoms RDKit 10
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 8
Stereochemical complexity RDKit 0.29
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 8
Number of sp3 hybridized carbon atoms RDKit 20
Shape complexity RDKit 0.71
Number of rotatable bonds RDKit 9
Number of aliphatic carbocycles RDKit 3
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 3
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 3
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 3
Teixidol
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 3
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.31
Teixidol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -9.13
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 No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No