20-Hydroxylucidenic acid N
IUPAC name: (3beta,5alpha,7beta,20epsilon)-3,7,20-Trihydroxy-4,4,14-trimethyl-11,15-dioxochol-8-en-24-oic acid
CAS Number: 852567-78-3
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
OC(=O)CCC([C@H]1CC(=O)[C@@]2([C@]1(C)CC(=O)C1=C2[C@@H](O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C
Physicochemical Properties
| Formula |
C27H40O7 |
| Molecular wieght(g/mol) |
476.60 |
| Num. of Heavy atoms |
34 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.81 |
| Num. of Rotatable bonds |
4 |
| Num. of H-bond acceptors |
7 |
| Num. of H-bonds donors |
4 |
| Molar Refractivity |
127.63 |
| TPSA (square Angstrom) |
132.13 |
Lipophilicity
| iLOGP |
2.68 |
| XLOGP3 |
1.18 |
| WLOGP |
3.04 |
| MLOGP |
1.76 |
| Silicos-IT LOGP |
3.61 |
| Consensus LOGP |
2.45 |
Water Solubility
| ESOL |
|
| LogS |
-3.27 |
Solubility(mg/ml) |
2.53E-01 |
Solubility(mol/l) |
5.32E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.55 |
Solubility(mg/ml) |
1.34E-01 |
Solubility(mol/l) |
2.82E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-4.05 |
Solubility(mg/ml) |
4.21E-02 |
Solubility(mol/l) |
8.83E-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) |
-8.37 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
1 |
| Veber Num. violations |
0 |
| 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 |
6.20 |
Biological Activity
| Biological Activity |
JID |
| Anticancer |
9 |
