Lucidenic acid J
IUPAC name: 4-[3,12-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CAS Number: 110241-29-7
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[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC(=O)C1=C2C(=O)[C@H]([C@]2([C@@]1(C)C(=O)C[C@@H]2[C@@H](CCC(=O)O)C)C)O)C
Physicochemical Properties
| Formula |
C27H38O8 |
| Molecular wieght(g/mol) |
490.59 |
| Num. of Heavy atoms |
35 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.78 |
| Num. of Rotatable bonds |
5 |
| Num. of H-bond acceptors |
8 |
| Num. of H-bonds donors |
4 |
| Molar Refractivity |
127.79 |
| TPSA (square Angstrom) |
149.20 |
Lipophilicity
| iLOGP |
1.70 |
| XLOGP3 |
1.55 |
| WLOGP |
2.08 |
| MLOGP |
0.88 |
| Silicos-IT LOGP |
3.47 |
| Consensus LOGP |
1.94 |
Water Solubility
| ESOL |
|
| LogS |
-3.53 |
Solubility(mg/ml) |
1.45E-01 |
Solubility(mol/l) |
2.96E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-4.29 |
Solubility(mg/ml) |
2.50E-02 |
Solubility(mol/l) |
5.10E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-3.94 |
Solubility(mg/ml) |
5.57E-02 |
Solubility(mol/l) |
1.14E-04 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| 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) |
-8.19 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
2 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| 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 |
6.25 |
Biological Activity
| Biological Activity |
JID |
| Anticancer |
9 |
