Albaflavenone
IUPAC name: (1,2,8)-2,6,7,7-tetramethyltricyclo[6.2.1.0]undec-5-en-4-one
CAS Number: CID_25137938
Class: Ketone
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 33 |
เห็ดร่างแหกระโปรงยาวสีขาว |
bamboo fungus |
Dictyophora indusiata (Vent.) Desv. |
Phallaceae |
2D Structure
Compound Properties
SMILES
O=C1C[C@@H]([C@@]23C1=C(C)C(C)(C)[C@H](C3)CC2)C
Physicochemical Properties
| Formula |
C15H22O |
| Molecular wieght(g/mol) |
218.33 |
| Num. of Heavy atoms |
16 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.80 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
67.08 |
| TPSA (square Angstrom) |
17.07 |
Lipophilicity
| iLOGP |
2.72 |
| XLOGP3 |
3.62 |
| WLOGP |
3.74 |
| MLOGP |
3.56 |
| Silicos-IT LOGP |
3.97 |
| Consensus LOGP |
3.52 |
Water Solubility
| ESOL |
|
| LogS |
-3.47 |
Solubility(mg/ml) |
7.33E-02 |
Solubility(mol/l) |
3.36E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.67 |
Solubility(mg/ml) |
4.71E-02 |
Solubility(mol/l) |
2.16E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-3.86 |
Solubility(mg/ml) |
3.02E-02 |
Solubility(mol/l) |
1.38E-04 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
Yes |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-5.06 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
5.16 |
Biological Activity
| Biological Activity |
JID |
| antibiotic |
62 |
