Flavidulol B
IUPAC name: 7-ethenyl-4-methoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5-naphthalen-1-ol
CAS Number: 117568-33-9
Class: Alcohol
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 27 |
เห็ดข่า |
Ki hatsu take |
Lactarius flavidulus S. Imai. |
Russulaceae |
2D Structure
Compound Properties
SMILES
COc1ccc(c2c1C[C@@H](C(=C)C)[C@@](C2)(C)C=C)O
Physicochemical Properties
| Formula |
C17H22O2 |
| Molecular wieght(g/mol) |
258.36 |
| Num. of Heavy atoms |
19 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.41 |
| Num. of Rotatable bonds |
3 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
80.02 |
| TPSA (square Angstrom) |
29.46 |
Lipophilicity
| iLOGP |
2.94 |
| XLOGP3 |
4.80 |
| WLOGP |
3.88 |
| MLOGP |
3.39 |
| Silicos-IT LOGP |
4.39 |
| Consensus LOGP |
3.88 |
Water Solubility
| ESOL |
|
| LogS |
-4.50 |
Solubility(mg/ml) |
8.14E-03 |
Solubility(mol/l) |
3.15E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-5.15 |
Solubility(mg/ml) |
1.83E-03 |
Solubility(mol/l) |
7.07E-06 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-4.49 |
Solubility(mg/ml) |
8.40E-03 |
Solubility(mol/l) |
3.25E-05 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
Yes |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-4.47 |
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 |
1 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
3.25 |
