IMPPAT Phytochemical information: 
Tambulol
Tambulol
Summary

SMILES: OC[C@H]1O[C@@H](Oc2c(OC)cc(c3c2oc(c2ccc(c(c2)OC)OC)c(c3=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI: InChI=1S/C24H26O13/c1-32-11-5-4-9(6-12(11)33-2)21-19(30)17(28)15-10(26)7-13(34-3)22(23(15)36-21)37-24-20(31)18(29)16(27)14(8-25)35-24/h4-7,14,16,18,20,24-27,29-31H,8H2,1-3H3/t14-,16-,18+,20-,24+/m1/s1
InChIKey: DWVNYPULIGITQX-GKGQTXTDSA-N
DeepSMILES: OC[C@H]O[C@@H]OccOC))cccc6occccccc6)OC)))OC))))))cc6=O))O))))))O))))))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: O=c1cc(-c2ccccc2)oc2c(OC3CCCCO3)cccc12
Scaffold Graph/Node level: OC1CC(C2CCCCC2)OC2C(OC3CCCCO3)CCCC12
Scaffold Graph level: CC1CC(C2CCCCC2)CC2C(CC3CCCCC3)CCCC12
Functional groups: CO; cO[C@@H](C)OC; cOC; coc; c=O; cO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Flavonoids
ClassyFire Subclass: Flavonoid glycosides
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Flavonols
Synonymous chemical names:
Tambulol, tambulol
External chemical identifiers:
CID:CID_101281192
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Tambulol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 522.46
Log P RDKit 0.08
Topological polar surface area (Å2) RDKit 197.74
Number of hydrogen bond acceptors RDKit 13
Number of hydrogen bond donors RDKit 6
Number of carbon atoms RDKit 24
Number of heavy atoms RDKit 37
Number of heteroatoms RDKit 13
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 5
Stereochemical complexity RDKit 0.21
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 15
Number of sp3 hybridized carbon atoms RDKit 9
Shape complexity RDKit 0.38
Number of rotatable bonds RDKit 7
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 3
Total number of rings RDKit 4
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
Tambulol
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 1
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 0.244021
Tambulol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
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 -8.78
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME Yes