Lucidenic acid D1
IUPAC name: (E,6R)-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enal
CAS Number: 97653-95-7
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(=O)C(=O)C1=C2C(=O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C
Physicochemical Properties
| Formula |
C27H34O7 |
| Molecular wieght(g/mol) |
470.55 |
| Num. of Heavy atoms |
34 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.70 |
| Num. of Rotatable bonds |
4 |
| Num. of H-bond acceptors |
7 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
124.70 |
| TPSA (square Angstrom) |
122.65 |
Lipophilicity
| iLOGP |
1.85 |
| XLOGP3 |
1.75 |
| WLOGP |
3.52 |
| MLOGP |
1.51 |
| Silicos-IT LOGP |
5.24 |
| Consensus LOGP |
2.77 |
Water Solubility
| ESOL |
|
| LogS |
-3.60 |
Solubility(mg/ml) |
1.19E-01 |
Solubility(mol/l) |
2.54E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.94 |
Solubility(mg/ml) |
5.37E-02 |
Solubility(mol/l) |
1.14E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-5.91 |
Solubility(mg/ml) |
5.76E-04 |
Solubility(mol/l) |
1.22E-06 |
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 |
No |
| Log Kp (skin permeation) (cm/s) |
-7.93 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.56 |
Medicinal Chemistry
| PAINS Num. of alerts |
1 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
5.68 |
Biological Activity
| Biological Activity |
JID |
| Anticancer |
9 |
