Flavidulol C
IUPAC name: (6,10)-2-[(6,10)-1-hydroxy-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-2-yl]-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-ol
CAS Number: 117568-34-0
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
COc1cc(c2cc(OC)c3c(c2O)CC(=CCCC(=CC3)C)C)c(c2c1CC=C(C)CCC=C(C2)C)O
Physicochemical Properties
| Formula |
C34H42O4 |
| Molecular wieght(g/mol) |
514.69 |
| Num. of Heavy atoms |
38 |
| Num. of Aromatic Heavy atoms |
12 |
| Fraction Csp3 |
0.41 |
| Num. of Rotatable bonds |
3 |
| Num. of H-bond acceptors |
4 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
159.56 |
| TPSA (square Angstrom) |
58.92 |
Lipophilicity
| iLOGP |
5.43 |
| XLOGP3 |
7.37 |
| WLOGP |
8.32 |
| MLOGP |
5.32 |
| Silicos-IT LOGP |
7.67 |
| Consensus LOGP |
6.82 |
Water Solubility
| ESOL |
|
| LogS |
-7.71 |
Solubility(mg/ml) |
1.00E-05 |
Solubility(mol/l) |
1.95E-08 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-8.44 |
Solubility(mg/ml) |
1.88E-06 |
Solubility(mol/l) |
3.66E-09 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-8.83 |
Solubility(mg/ml) |
7.65E-07 |
Solubility(mol/l) |
1.49E-09 |
Class |
Poorly soluble |
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) |
-4.21 |
Druglikeness
| Lipinski Num. violations |
2 |
| Ghose Num. violations |
4 |
| Veber Num. violations |
0 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.17 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
5.29 |
