H1-A
IUPAC name: (3S,10R,13R)-17-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
CAS Number: 177597-83-0
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
O[C@H]1CC[C@]2(C(=CC(=O)C3=C4[C@@](CC[C@H]23)(C)[C@H](CC4)[C@@H](/C=C/[C@@H](C(C)C)C)C)C1)C
Physicochemical Properties
| Formula |
C28H42O2 |
| Molecular wieght(g/mol) |
410.63 |
| Num. of Heavy atoms |
30 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.75 |
| Num. of Rotatable bonds |
4 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
127.67 |
| TPSA (square Angstrom) |
37.30 |
Lipophilicity
| iLOGP |
4.42 |
| XLOGP3 |
6.28 |
| WLOGP |
6.65 |
| MLOGP |
5.31 |
| Silicos-IT LOGP |
6.53 |
| Consensus LOGP |
5.84 |
Water Solubility
| ESOL |
|
| LogS |
-6.08 |
Solubility(mg/ml) |
3.43E-04 |
Solubility(mol/l) |
8.35E-07 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-6.85 |
Solubility(mg/ml) |
5.78E-05 |
Solubility(mol/l) |
1.41E-07 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-5.39 |
Solubility(mg/ml) |
1.68E-03 |
Solubility(mol/l) |
4.10E-06 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-4.35 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
2 |
| Veber Num. violations |
0 |
| Egan Num. violations |
1 |
| 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 |
5.90 |
Biological Activity
| Biological Activity |
JID |
| Immunoregulation |
12 |
