Isoramnethin
IUPAC name: 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CAS Number: 480-19-3
Class: Flavonoid
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 1 |
เห็ดหลินจือ |
Lingzhi |
Ganoderma lucidum ( Curtis ) P. Karst. |
Ganodermataceae |
2D Structure
Compound Properties
SMILES
COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O)O
Physicochemical Properties
| Formula |
C16H12O7 |
| Molecular wieght(g/mol) |
316.26 |
| Num. of Heavy atoms |
23 |
| Num. of Aromatic Heavy atoms |
16 |
| Fraction Csp3 |
0.06 |
| Num. of Rotatable bonds |
2 |
| Num. of H-bond acceptors |
7 |
| Num. of H-bonds donors |
4 |
| Molar Refractivity |
82.50 |
| TPSA (square Angstrom) |
120.36 |
Lipophilicity
| iLOGP |
2.35 |
| XLOGP3 |
1.87 |
| WLOGP |
2.29 |
| MLOGP |
-0.31 |
| Silicos-IT LOGP |
2.06 |
| Consensus LOGP |
1.65 |
Water Solubility
| ESOL |
|
| LogS |
-3.36 |
Solubility(mg/ml) |
1.38E-01 |
Solubility(mol/l) |
4.35E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-4.02 |
Solubility(mg/ml) |
3.03E-02 |
Solubility(mol/l) |
9.57E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-3.94 |
Solubility(mg/ml) |
3.65E-02 |
Solubility(mol/l) |
1.15E-04 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
Yes |
| CYP3A4 inhibitor |
Yes |
| Log Kp (skin permeation) (cm/s) |
-6.90 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
0 |
| Synthetic Accessibility |
3.26 |
Biological Activity
| Biological Activity |
JID |
| Antioxidant |
10 |
