Ophiocordin
IUPAC name: 2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
CAS Number: 63590-19-2
Class: Benzophenone
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
Oc1ccc(cc1)C(=O)N[C@@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(c(c1)O)C(=O)c1c(O)cccc1C(=O)O
Physicochemical Properties
| Formula |
C28H26N2O10 |
| Molecular wieght(g/mol) |
550.51 |
| Num. of Heavy atoms |
40 |
| Num. of Aromatic Heavy atoms |
18 |
| Fraction Csp3 |
0.21 |
| Num. of Rotatable bonds |
9 |
| Num. of H-bond acceptors |
11 |
| Num. of H-bonds donors |
7 |
| Molar Refractivity |
143.80 |
| TPSA (square Angstrom) |
202.72 |
Lipophilicity
| iLOGP |
1.35 |
| XLOGP3 |
0.66 |
| WLOGP |
1.76 |
| MLOGP |
0.24 |
| Silicos-IT LOGP |
1.70 |
| Consensus LOGP |
1.14 |
Water Solubility
| ESOL |
|
| LogS |
-3.41 |
Solubility(mg/ml) |
2.15E-01 |
Solubility(mol/l) |
3.91E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-4.49 |
Solubility(mg/ml) |
1.77E-02 |
Solubility(mol/l) |
3.21E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-5.16 |
Solubility(mg/ml) |
3.77E-03 |
Solubility(mol/l) |
6.85E-06 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-9.19 |
Druglikeness
| Lipinski Num. violations |
3 |
| Ghose Num. violations |
2 |
| 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 |
2 |
| Synthetic Accessibility |
4.43 |
Biological Activity
| Biological Activity |
JID |
| Antifungal |
43 |
