Methyl lucidenate C
IUPAC name: methyl (4R)-4-[(3S,5R,7S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CAS Number: 98094-88-3
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](O)C(=O)C1=C2[C@@H](O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C
Physicochemical Properties
| Formula |
C28H42O7 |
| Molecular wieght(g/mol) |
490.63 |
| Num. of Heavy atoms |
35 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.82 |
| Num. of Rotatable bonds |
5 |
| Num. of H-bond acceptors |
7 |
| Num. of H-bonds donors |
3 |
| Molar Refractivity |
131.91 |
| TPSA (square Angstrom) |
121.13 |
Lipophilicity
| iLOGP |
3.07 |
| XLOGP3 |
2.18 |
| WLOGP |
2.99 |
| MLOGP |
1.95 |
| Silicos-IT LOGP |
4.04 |
| Consensus LOGP |
2.85 |
Water Solubility
| ESOL |
|
| LogS |
-3.93 |
Solubility(mg/ml) |
5.83E-02 |
Solubility(mol/l) |
1.19E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-4.36 |
Solubility(mg/ml) |
2.16E-02 |
Solubility(mol/l) |
4.39E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-4.51 |
Solubility(mg/ml) |
1.52E-02 |
Solubility(mol/l) |
3.09E-05 |
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 |
Yes |
| Log Kp (skin permeation) (cm/s) |
-7.75 |
Druglikeness
| Lipinski Num. violations |
0 |
| 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 |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
6.30 |
Biological Activity
| Biological Activity |
JID |
| Anticancer |
9 |
