Lactapiperanol A
IUPAC name: octahydro-2-2H-Cycloprop[4,5]indeno[5,6-c]furan-4a,5(4H)-diol
CAS Number: 243447-91-8
Class: Alcohol
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]1CC(C[C@H]1[C@@H]2O)(C)C)O
Physicochemical Properties
Formula |
C16H26O4 |
Molecular wieght(g/mol) |
282.38 |
Num. of Heavy atoms |
20 |
Num. of Aromatic Heavy atoms |
0 |
Fraction Csp3 |
1.00 |
Num. of Rotatable bonds |
1 |
Num. of H-bond acceptors |
4 |
Num. of H-bonds donors |
2 |
Molar Refractivity |
74.32 |
TPSA (square Angstrom) |
58.92 |
Lipophilicity
iLOGP |
3.03 |
XLOGP3 |
1.50 |
WLOGP |
1.54 |
MLOGP |
1.81 |
Silicos-IT LOGP |
1.89 |
Consensus LOGP |
1.95 |
Water Solubility
ESOL |
|
LogS |
-2.47 |
Solubility(mg/ml) |
9.57E-01 |
Solubility(mol/l) |
3.39E-03 |
Class |
Soluble |
Ali |
|
LogS |
-2.35 |
Solubility(mg/ml) |
1.28E+00 |
Solubility(mol/l) |
4.52E-03 |
Class |
Soluble |
Silicos-IT |
|
LogS |
-2.11 |
Solubility(mg/ml) |
2.20E+00 |
Solubility(mol/l) |
7.78E-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) |
-6.96 |
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 |
5.54 |