Craterellin B
IUPAC name: (1,2,5,6)-1-[[(1,4,6,8)-6-hydroxy-2,5,5,8-tetramethyl-1,4,4,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
CAS Number: CID_46177851
Class: Alcohol
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 49 |
เห็ดขมิ้นใหญ่ |
- |
Craterellus odoratus (Schwein.) Fr. |
Cantharellaceae |
2D Structure
Compound Properties
SMILES
OCC1=C[C@@H](O)[C@]2([C@@H]([C@@H]1O)O2)C[C@H]1C(=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C
Physicochemical Properties
| Formula |
C22H34O5 |
| Molecular wieght(g/mol) |
378.50 |
| Num. of Heavy atoms |
27 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.82 |
| Num. of Rotatable bonds |
3 |
| Num. of H-bond acceptors |
5 |
| Num. of H-bonds donors |
4 |
| Molar Refractivity |
103.71 |
| TPSA (square Angstrom) |
93.45 |
Lipophilicity
| iLOGP |
3.27 |
| XLOGP3 |
1.14 |
| WLOGP |
1.94 |
| MLOGP |
1.70 |
| Silicos-IT LOGP |
2.41 |
| Consensus LOGP |
2.09 |
Water Solubility
| ESOL |
|
| LogS |
-2.71 |
Solubility(mg/ml) |
7.43E-01 |
Solubility(mol/l) |
1.96E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.70 |
Solubility(mg/ml) |
7.61E-01 |
Solubility(mol/l) |
2.01E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-2.14 |
Solubility(mg/ml) |
2.74E+00 |
Solubility(mol/l) |
7.24E-03 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| 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) |
-7.80 |
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 |
2 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
6.03 |
