20-Hydroxylucidenic acid E2
IUPAC name: (5alpha,12beta,20epsilon)-12-(Acetyloxy)-3,20-dihydroxy-4,4,14-trimethyl-7,11,15-trioxochol-8-en-24-oic acid
CAS Number: 852567-75-0
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)CC[C@@H](C1(C)C)O
Physicochemical Properties
| Formula |
C29H40O9 |
| Molecular wieght(g/mol) |
532.62 |
| Num. of Heavy atoms |
38 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.76 |
| Num. of Rotatable bonds |
6 |
| Num. of H-bond acceptors |
9 |
| Num. of H-bonds donors |
3 |
| Molar Refractivity |
137.57 |
| TPSA (square Angstrom) |
155.27 |
Lipophilicity
| iLOGP |
1.85 |
| XLOGP3 |
1.57 |
| WLOGP |
2.79 |
| MLOGP |
1.23 |
| Silicos-IT LOGP |
3.85 |
| Consensus LOGP |
2.26 |
Water Solubility
| ESOL |
|
| LogS |
-3.74 |
Solubility(mg/ml) |
9.80E-02 |
Solubility(mol/l) |
1.84E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-4.44 |
Solubility(mg/ml) |
1.93E-02 |
Solubility(mol/l) |
3.62E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-4.53 |
Solubility(mg/ml) |
1.57E-02 |
Solubility(mol/l) |
2.95E-05 |
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) |
-8.43 |
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 |
6.31 |
Biological Activity
| Biological Activity |
JID |
| Anticancer |
9 |
