Diosgenin
IUPAC NAme: -
CAS Number: 512-04-9
Class: -
Plants contain this compound
4 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 20 |
กลอย |
- |
Dioscorea hispida Dennst. |
Dioscoreaceae |
| 23 |
กุ่มน้ำ |
- |
Crateva religiosa G.Forst. |
Capparidaceae |
| 76 |
ข้าวเย็นเหนือ |
- |
Smilax corbularia Kunth., Smilax microchina T. koyama |
Smilacaceae |
| 77 |
ข้าวเย็นใต้ |
- |
Smilax glabra Roxb. |
Smilacaceae |
2D Structure
Compound Properties
Smile
[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2
Physicochemical Properties
| Formula |
C27H42O3 |
| Molecular wieght(g/mol) |
414.62 |
| Num. of Heavy atoms |
30 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.93 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
3 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
121.59 |
| TPSA (square Angstrom) |
38.69 |
Lipophilicity
| iLOGP |
4.52 |
| XLOGP3 |
5.67 |
| WLOGP |
5.71 |
| MLOGP |
4.94 |
| Silicos-IT LOGP |
4.29 |
| Consensus LOGP |
5.03 |
Water Solubility
| ESOL |
|
| LogS |
-5.98 |
Solubility(mg/ml) |
4.31E-04 |
Solubility(mol/l) |
1.04E-06 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-6.25 |
Solubility(mg/ml) |
2.35E-04 |
Solubility(mol/l) |
5.66E-07 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-4.49 |
Solubility(mg/ml) |
1.34E-02 |
Solubility(mol/l) |
3.22E-05 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-4.80 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
2 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
6.94 |
