Flavidulol D
IUPAC name: [(6,10)-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-yl] octadecanoate
CAS Number: 156980-40-4
Class: Ester
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
CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(c2c1CC(=CCCC(=CC2)C)C)OC
Physicochemical Properties
| Formula |
C35H56O3 |
| Molecular wieght(g/mol) |
524.82 |
| Num. of Heavy atoms |
38 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.69 |
| Num. of Rotatable bonds |
19 |
| Num. of H-bond acceptors |
3 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
166.67 |
| TPSA (square Angstrom) |
35.53 |
Lipophilicity
| iLOGP |
7.21 |
| XLOGP3 |
12.35 |
| WLOGP |
10.63 |
| MLOGP |
6.93 |
| Silicos-IT LOGP |
10.97 |
| Consensus LOGP |
9.62 |
Water Solubility
| ESOL |
|
| LogS |
-9.74 |
Solubility(mg/ml) |
9.61E-08 |
Solubility(mol/l) |
1.83E-10 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-13.11 |
Solubility(mg/ml) |
4.05E-11 |
Solubility(mol/l) |
7.71E-14 |
Class |
Insoluble |
| Silicos-IT |
|
| LogS |
-11.37 |
Solubility(mg/ml) |
2.23E-09 |
Solubility(mol/l) |
4.25E-12 |
Class |
Insoluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-0.73 |
Druglikeness
| Lipinski Num. violations |
2 |
| Ghose Num. violations |
4 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.17 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
2 |
| Leadlikeness Num. of violations |
3 |
| Synthetic Accessibility |
5.50 |
