20-Hydroxylucidenic acid D2
IUPAC name: (5alpha,20eplsilon)-12-(Acetyloxy)-20-hydroxy-4,4,14-trimethyl-3,7,11,15-tetraoxochol-8-en-24-oic acid
CAS Number: 852936-71-1
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
CC(=O)O[C@@H]1C(=O)C2=C([C@]3([C@@]1(C)[C@H](CC3=O)C(CCC(=O)O)(O)C)C)C(=O)C[C@@H]1[C@]2(C)CCC(=O)C1(C)C
Physicochemical Properties
| Formula |
C29H38O9 |
| Molecular wieght(g/mol) |
530.61 |
| Num. of Heavy atoms |
38 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.72 |
| Num. of Rotatable bonds |
6 |
| Num. of H-bond acceptors |
9 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
136.60 |
| TPSA (square Angstrom) |
152.11 |
Lipophilicity
| iLOGP |
2.13 |
| XLOGP3 |
1.25 |
| WLOGP |
3.00 |
| MLOGP |
1.15 |
| Silicos-IT LOGP |
4.44 |
| Consensus LOGP |
2.39 |
Water Solubility
| ESOL |
|
| LogS |
-3.52 |
Solubility(mg/ml) |
1.60E-01 |
Solubility(mol/l) |
3.01E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-4.04 |
Solubility(mg/ml) |
4.81E-02 |
Solubility(mol/l) |
9.06E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-5.23 |
Solubility(mg/ml) |
3.15E-03 |
Solubility(mol/l) |
5.93E-06 |
Class |
Moderately 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 |
No |
| Log Kp (skin permeation) (cm/s) |
-8.65 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.11 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
6.15 |
Biological Activity
| Biological Activity |
JID |
| Anticancer |
9 |
