Stearoylplorantinone B
IUPAC name: [(4,6,7,7)-7-hydroxy-3,6,7-trimethyl-4-oxo-2,4,5,7-tetrahydro-1-cyclobuta[e]inden-6-yl]methyl octadecanoate
CAS Number: CID_101712059
Class: Ester
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 37 |
เห็ดหล่มขาว |
milk-white russula |
Russula delica Fr. |
Russulaceae |
2D Structure
Compound Properties
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@]1(C)C[C@@H]2[C@@](C1)(O)[C@@]1(C)CCC1=C(C2=O)C
Physicochemical Properties
| Formula |
C33H56O4 |
| Molecular wieght(g/mol) |
516.80 |
| Num. of Heavy atoms |
37 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.88 |
| Num. of Rotatable bonds |
19 |
| Num. of H-bond acceptors |
4 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
156.09 |
| TPSA (square Angstrom) |
63.60 |
Lipophilicity
| iLOGP |
6.36 |
| XLOGP3 |
9.87 |
| WLOGP |
8.64 |
| MLOGP |
5.44 |
| Silicos-IT LOGP |
9.94 |
| Consensus LOGP |
8.05 |
Water Solubility
| ESOL |
|
| LogS |
-8.01 |
Solubility(mg/ml) |
5.07E-06 |
Solubility(mol/l) |
9.81E-09 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-11.13 |
Solubility(mg/ml) |
3.84E-09 |
Solubility(mol/l) |
7.43E-12 |
Class |
Insoluble |
| Silicos-IT |
|
| LogS |
-9.87 |
Solubility(mg/ml) |
6.99E-08 |
Solubility(mol/l) |
1.35E-10 |
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) |
-2.44 |
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 |
0 |
| Leadlikeness Num. of violations |
3 |
| Synthetic Accessibility |
6.47 |
