Methyl lucidenate E2
IUPAC name: (3beta,5alpha,12beta)-methyl ester-12-(acetyloxy)-3-hydroxy-4,4,14-trimethyl-7,11,15-trioxo-Chol-8-en-24-oic aci
CAS Number: 98665-12-4
Class: Terpenoid
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 1 |
เห็ดหลินจือ |
Lingzhi |
Ganoderma lucidum ( Curtis ) P. Karst. |
Ganodermataceae |
2D Structure
Compound Properties
SMILES
COC(=O)CC[C@H]([C@H]1CC(=O)[C@@]2([C@]1(C)[C@H](OC(=O)C)C(=O)C1=C2C(=O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C
Physicochemical Properties
| Formula |
C30H42O8 |
| Molecular wieght(g/mol) |
530.65 |
| Num. of Heavy atoms |
38 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.77 |
| Num. of Rotatable bonds |
7 |
| Num. of H-bond acceptors |
8 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
140.69 |
| TPSA (square Angstrom) |
124.04 |
Lipophilicity
| iLOGP |
3.24 |
| XLOGP3 |
3.12 |
| WLOGP |
3.76 |
| MLOGP |
2.20 |
| Silicos-IT LOGP |
5.17 |
| Consensus LOGP |
3.50 |
Water Solubility
| ESOL |
|
| LogS |
-4.63 |
Solubility(mg/ml) |
1.23E-02 |
Solubility(mol/l) |
2.32E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-5.39 |
Solubility(mg/ml) |
2.14E-03 |
Solubility(mol/l) |
4.04E-06 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-5.81 |
Solubility(mg/ml) |
8.22E-04 |
Solubility(mol/l) |
1.55E-06 |
Class |
Moderately 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) |
-7.32 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
3 |
| 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 |
1 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
6.32 |
Biological Activity
| Biological Activity |
JID |
| Anticancer |
9 |
