Schaftoside
IUPAC NAme: -
CAS Number: 51938-32-0
Class: -
Plants contain this compound
1 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 86 |
พญาปล้องทอง |
- |
Clinacanthus nutans (Burm.f) Lindau. |
Acanthaceae |
2D Structure
Compound Properties
Smile
OC[C@H]1OC(OC2=C(O)C3=C(OC(=CC3=O)C3=CC=C(O)C=C3)C(OC3OC[C@@H](O)[C@@H](O)[C@@H]3O)=C2O)[C@H](O)[C@@H](O)[C@@H]1O
Physicochemical Properties
| Formula |
C26H28O16 |
| Molecular wieght(g/mol) |
596.49 |
| Num. of Heavy atoms |
42 |
| Num. of Aromatic Heavy atoms |
16 |
| Fraction Csp3 |
0.42 |
| Num. of Rotatable bonds |
6 |
| Num. of H-bond acceptors |
16 |
| Num. of H-bonds donors |
10 |
| Molar Refractivity |
136.31 |
| TPSA (square Angstrom) |
269.43 |
Lipophilicity
| iLOGP |
0.80 |
| XLOGP3 |
-1.59 |
| WLOGP |
-2.43 |
| MLOGP |
-4.09 |
| Silicos-IT LOGP |
-2.23 |
| Consensus LOGP |
-1.91 |
Water Solubility
| ESOL |
|
| LogS |
-2.42 |
Solubility(mg/ml) |
2.26E+00 |
Solubility(mol/l) |
3.78E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.56 |
Solubility(mg/ml) |
1.65E-01 |
Solubility(mol/l) |
2.76E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-0.15 |
Solubility(mg/ml) |
4.22E+02 |
Solubility(mol/l) |
7.08E-01 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-11.07 |
Druglikeness
| Lipinski Num. violations |
3 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
3 |
| Bioavailability Score |
0.17 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
6.27 |
