Chlorophill
IUPAC name: magnesium;methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02
CAS Number: 479-61-8
Class: Metal complex
Mushrooms contain this compound
6 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 23 |
เห็ดน้ำแป้ง |
White-green netted red mushroom |
Russula alboareolata Hongo |
Russulaceae |
| 32 |
เห็ดระโงกเหลือง |
half-dyed slender Caesar |
Amanita hemibapha (Berk. & Br.) Sacc. Subsp. Javanica Cor. & Bas. |
Amanitaceae |
| 34 |
เห็ดลม |
flower mushrooms |
Lentinus polychrous Lév. |
Polyporaceae |
| 37 |
เห็ดหล่มขาว |
milk-white russula |
Russula delica Fr. |
Russulaceae |
| 45 |
เห็ดระโงกขาว |
- |
Amanita princeps Corner & Bas. |
Amanitaceae |
| 49 |
เห็ดขมิ้นใหญ่ |
- |
Craterellus odoratus (Schwein.) Fr. |
Cantharellaceae |
2D Structure
Compound Properties
SMILES
COC(=O)[C@@H]1/C/2=C\3/N=C([C@H]([C@@H]3CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)C)/C=c/3\[n-]/c(=C\C4=N/C(=C\c5[n-]c2c(C1=O)c5C)/C(=C4C)CC)/c(c3C)C=C.[Mg+2]
Physicochemical Properties
| Formula |
C55H72MgN4O5 |
| Molecular wieght(g/mol) |
893.49 |
| Num. of Heavy atoms |
65 |
| Num. of Aromatic Heavy atoms |
10 |
| Fraction Csp3 |
0.55 |
| Num. of Rotatable bonds |
22 |
| Num. of H-bond acceptors |
9 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
273.54 |
| TPSA (square Angstrom) |
120.17 |
Lipophilicity
| iLOGP |
-52.80 |
| XLOGP3 |
13.99 |
| WLOGP |
9.79 |
| MLOGP |
4.83 |
| Silicos-IT LOGP |
15.88 |
| Consensus LOGP |
-1.67 |
Water Solubility
| ESOL |
|
| LogS |
-12.86 |
Solubility(mg/ml) |
1.25E-10 |
Solubility(mol/l) |
1.40E-13 |
Class |
Insoluble |
| Ali |
|
| LogS |
-16.59 |
Solubility(mg/ml) |
2.29E-14 |
Solubility(mol/l) |
2.56E-17 |
Class |
Insoluble |
| Silicos-IT |
|
| LogS |
-14.56 |
Solubility(mg/ml) |
2.44E-12 |
Solubility(mol/l) |
2.73E-15 |
Class |
Insoluble |
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) |
-1.82 |
Druglikeness
| Lipinski Num. violations |
2 |
| Ghose Num. violations |
4 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
3 |
| Bioavailability Score |
0.17 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
3 |
| Leadlikeness Num. of violations |
3 |
| Synthetic Accessibility |
10.00 |
