Lucidenic acid E1
IUPAC name: (E,4S,6R)-6-[(5R,7R,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid
CAS Number: 97673-89-7
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
OC(=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)CCC(=O)C2(C)C)C)C
Physicochemical Properties
| Formula |
C27H38O7 |
| Molecular wieght(g/mol) |
474.59 |
| Num. of Heavy atoms |
34 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.78 |
| Num. of Rotatable bonds |
4 |
| Num. of H-bond acceptors |
7 |
| Num. of H-bonds donors |
3 |
| Molar Refractivity |
126.63 |
| TPSA (square Angstrom) |
128.97 |
Lipophilicity
| iLOGP |
2.44 |
| XLOGP3 |
1.53 |
| WLOGP |
3.11 |
| MLOGP |
1.67 |
| Silicos-IT LOGP |
4.06 |
| Consensus LOGP |
2.56 |
Water Solubility
| ESOL |
|
| LogS |
-3.48 |
Solubility(mg/ml) |
1.56E-01 |
Solubility(mol/l) |
3.29E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.85 |
Solubility(mg/ml) |
6.75E-02 |
Solubility(mol/l) |
1.42E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-4.52 |
Solubility(mg/ml) |
1.43E-02 |
Solubility(mol/l) |
3.02E-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) |
-8.11 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
1 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.56 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
6.13 |
Biological Activity
| Biological Activity |
JID |
| Anticancer |
9 |
