D-xenialactol
IUPAC name: (1,4,4,7,9,11)-1,9-dihydroxy-4-[()-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4,5,6,9,10,11-hexahydro-1-cyclonona[c]pyran-3-one
CAS Number: 88526-73-2
Class: Terpenoid
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 5 |
เห็ดนางรมขาว |
Oyster mushroom |
Pleurotus ostreatus (Jacq.ex.Fr) Kummer |
Pleurotaceae |
2D Structure
Compound Properties
SMILES
CC1=CC(O)CC(=C)C2C(CC1)/C(=C/CC1OC1(C)C)/COC2O
Physicochemical Properties
| Formula |
C20H30O4 |
| Molecular wieght(g/mol) |
334.45 |
| Num. of Heavy atoms |
24 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.70 |
| Num. of Rotatable bonds |
2 |
| Num. of H-bond acceptors |
4 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
95.02 |
| TPSA (square Angstrom) |
62.22 |
Lipophilicity
| iLOGP |
3.34 |
| XLOGP3 |
1.37 |
| WLOGP |
3.11 |
| MLOGP |
2.40 |
| Silicos-IT LOGP |
3.31 |
| Consensus LOGP |
2.71 |
Water Solubility
| ESOL |
|
| LogS |
-2.64 |
Solubility(mg/ml) |
7.58E-01 |
Solubility(mol/l) |
2.27E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.28 |
Solubility(mg/ml) |
1.76E+00 |
Solubility(mol/l) |
5.25E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-2.64 |
Solubility(mg/ml) |
7.71E-01 |
Solubility(mol/l) |
2.31E-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) |
-7.37 |
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 |
2 |
| Leadlikeness Num. of violations |
0 |
| Synthetic Accessibility |
5.76 |
