(3beta,22E)-ergosta-5,7,22-trien-3-yl, tetraacetate-beta-D-Glucopyranoside
IUPAC name: (3β,22E)-ergosta-5,7,22-trien-3-yl, tetraacetate-beta-D-Glucopyranoside
CAS Number: 245550-14-5
Class: Triterpenoid
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 2 |
ถั่งเช่าทิเบต |
caterpillar fungus |
Cordyceps sinensis (Berk.) Sacc. |
Ophiocordycipitaceae |
2D Structure
Compound Properties
SMILES
CC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC=C4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C2)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
Physicochemical Properties
| Formula |
C42H62O10 |
| Molecular wieght(g/mol) |
726.94 |
| Num. of Heavy atoms |
52 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.76 |
| Num. of Rotatable bonds |
15 |
| Num. of H-bond acceptors |
10 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
198.81 |
| TPSA (square Angstrom) |
123.66 |
Lipophilicity
| iLOGP |
6.77 |
| XLOGP3 |
7.58 |
| WLOGP |
7.44 |
| MLOGP |
4.74 |
| Silicos-IT LOGP |
6.60 |
| Consensus LOGP |
6.63 |
Water Solubility
| ESOL |
|
| LogS |
-8.13 |
Solubility(mg/ml) |
5.36E-06 |
Solubility(mol/l) |
7.37E-09 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-10.01 |
Solubility(mg/ml) |
7.04E-08 |
Solubility(mol/l) |
9.69E-11 |
Class |
Insoluble |
| Silicos-IT |
|
| LogS |
-5.65 |
Solubility(mg/ml) |
1.61E-03 |
Solubility(mol/l) |
2.22E-06 |
Class |
Moderately 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 |
Yes |
| Log Kp (skin permeation) (cm/s) |
-5.35 |
Druglikeness
| Lipinski Num. violations |
2 |
| Ghose Num. violations |
4 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.17 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
2 |
| Leadlikeness Num. of violations |
3 |
| Synthetic Accessibility |
8.56 |
Biological Activity
| Biological Activity |
JID |
| Antitumour |
15 |
