Plorantinone B
IUPAC name: (4,6,7,7)-7-hydroxy-6-(hydroxymethyl)-3,6,7-trimethyl-2,4,5,7-tetrahydro-1-cyclobuta[e]inden-4-one
CAS Number: CID_101711462
Class: Ketone
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
OC[C@]1(C)C[C@@H]2[C@@](C1)(O)[C@@]1(C)CCC1=C(C2=O)C
Physicochemical Properties
| Formula |
C15H22O3 |
| Molecular wieght(g/mol) |
250.33 |
| Num. of Heavy atoms |
18 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.80 |
| Num. of Rotatable bonds |
1 |
| Num. of H-bond acceptors |
3 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
69.44 |
| TPSA (square Angstrom) |
57.53 |
Lipophilicity
| iLOGP |
2.31 |
| XLOGP3 |
0.88 |
| WLOGP |
1.83 |
| MLOGP |
1.75 |
| Silicos-IT LOGP |
2.84 |
| Consensus LOGP |
1.92 |
Water Solubility
| ESOL |
|
| LogS |
-1.88 |
Solubility(mg/ml) |
3.30E+00 |
Solubility(mol/l) |
1.32E-02 |
Class |
Very soluble |
| Ali |
|
| LogS |
-1.67 |
Solubility(mg/ml) |
5.32E+00 |
Solubility(mol/l) |
2.13E-02 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-2.94 |
Solubility(mg/ml) |
2.85E-01 |
Solubility(mol/l) |
1.14E-03 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-7.20 |
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 |
0 |
| Leadlikeness Num. of violations |
0 |
| Synthetic Accessibility |
4.53 |
