Lactapiperanol D
IUPAC name: [(1,3,4,8,9,10,13)-10-hydroxy-13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.0.0]tridecan-9-yl] acetate
CAS Number: CID_10543979
Class: Ester
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
CO[C@@H]1OC[C@]2([C@]31C[C@]3(C)[C@@H]1[C@H]([C@@H]2OC(=O)C)CC(C1)(C)C)O
Physicochemical Properties
| Formula |
C18H28O5 |
| Molecular wieght(g/mol) |
324.41 |
| Num. of Heavy atoms |
23 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.94 |
| Num. of Rotatable bonds |
3 |
| Num. of H-bond acceptors |
5 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
84.06 |
| TPSA (square Angstrom) |
64.99 |
Lipophilicity
| iLOGP |
2.98 |
| XLOGP3 |
2.07 |
| WLOGP |
2.11 |
| MLOGP |
2.13 |
| Silicos-IT LOGP |
2.35 |
| Consensus LOGP |
2.33 |
Water Solubility
| ESOL |
|
| LogS |
-2.96 |
Solubility(mg/ml) |
3.58E-01 |
Solubility(mol/l) |
1.10E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.06 |
Solubility(mg/ml) |
2.80E-01 |
Solubility(mol/l) |
8.63E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-2.74 |
Solubility(mg/ml) |
5.89E-01 |
Solubility(mol/l) |
1.82E-03 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-6.81 |
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 |
5.44 |
