Vitamin D
IUPAC name: (1,3)-3-[(2)-2-[(1,3,7)-7-methyl-1-[(2)-6-methylheptan-2-yl]-2,3,3,5,6,7-hexahydro-1-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CAS Number: 67-97-0
Class: Vitamin
Mushrooms contain this compound
3 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 5 |
เห็ดนางรมขาว |
Oyster mushroom |
Pleurotus ostreatus (Jacq.ex.Fr) Kummer |
Pleurotaceae |
| 13 |
เห็ดหอม |
shiitake |
Lentinus edodes (Berk.) Sing. |
Marasmiaceae |
| 20 |
เห็ดกระดุม |
button mushroom |
Agaricus bisporus |
Agaricaceae |
2D Structure
Compound Properties
SMILES
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)CCC1=C)C)C
Physicochemical Properties
| Formula |
C27H44O |
| Molecular wieght(g/mol) |
384.64 |
| Num. of Heavy atoms |
28 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.78 |
| Num. of Rotatable bonds |
6 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
125.04 |
| TPSA (square Angstrom) |
20.23 |
Lipophilicity
| iLOGP |
5.08 |
| XLOGP3 |
7.95 |
| WLOGP |
7.62 |
| MLOGP |
6.13 |
| Silicos-IT LOGP |
7.45 |
| Consensus LOGP |
6.85 |
Water Solubility
| ESOL |
|
| LogS |
-6.84 |
Solubility(mg/ml) |
5.59E-05 |
Solubility(mol/l) |
1.45E-07 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-8.23 |
Solubility(mg/ml) |
2.29E-06 |
Solubility(mol/l) |
5.95E-09 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-6.01 |
Solubility(mg/ml) |
3.78E-04 |
Solubility(mol/l) |
9.84E-07 |
Class |
Poorly soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-3.00 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
2 |
| Veber Num. violations |
0 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
6.02 |
