Lactarorufin A
IUPAC name: (5,5,8,9)-5,9-dihydroxy-5,7,7-trimethyl-4,5,6,8,8,9-hexahydro-1-azuleno[5,6-c]furan-3-one
CAS Number: CID_10869217
Class: Ketone
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 28 |
เห็ดขิง |
peppery milk-cap |
Lactarius piperatus (L.) Pers. |
Russulaceae |
2D Structure
Compound Properties
SMILES
O[C@@H]1C2=C(C[C@]([C@@H]3[C@H]1CC(C3)(C)C)(C)O)C(=O)OC2
Physicochemical Properties
| Formula |
C15H22O4 |
| Molecular wieght(g/mol) |
266.33 |
| Num. of Heavy atoms |
19 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.80 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
4 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
70.79 |
| TPSA (square Angstrom) |
66.76 |
Lipophilicity
| iLOGP |
2.29 |
| XLOGP3 |
0.72 |
| WLOGP |
1.41 |
| MLOGP |
1.71 |
| Silicos-IT LOGP |
1.95 |
| Consensus LOGP |
1.62 |
Water Solubility
| ESOL |
|
| LogS |
-1.94 |
Solubility(mg/ml) |
3.02E+00 |
Solubility(mol/l) |
1.14E-02 |
Class |
Very soluble |
| Ali |
|
| LogS |
-1.70 |
Solubility(mg/ml) |
5.31E+00 |
Solubility(mol/l) |
1.99E-02 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-2.11 |
Solubility(mg/ml) |
2.09E+00 |
Solubility(mol/l) |
7.83E-03 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-7.41 |
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 |
4.59 |
