(3alpha,15alpha,22S,24E)-3,15,22-Tris(acetyloxy)lanosta-7,9(11),24-trien-26-amide
IUPAC name: [(3R,5R,10S,13R,14R,15S,17R)-15-acetoxy-17-[(E,1S,2S)-2-acetoxy-6-amino-1,5-dimethyl-6-oxo-hex-4-enyl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CAS Number: 1341220-87-8
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[C@@H]([C@@]2([C@]1(C)C1=CC[C@@H]3[C@](C1=CC2)(C)CC[C@H](C3(C)C)OC(=O)C)C)[C@@H]([C@@H](OC(=O)C)C/C=C(/C(=O)N)\C)C
Physicochemical Properties
| Formula |
C36H53NO7 |
| Molecular wieght(g/mol) |
611.81 |
| Num. of Heavy atoms |
44 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.72 |
| Num. of Rotatable bonds |
11 |
| Num. of H-bond acceptors |
7 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
171.01 |
| TPSA (square Angstrom) |
121.99 |
Lipophilicity
| iLOGP |
4.34 |
| XLOGP3 |
5.88 |
| WLOGP |
6.37 |
| MLOGP |
4.44 |
| Silicos-IT LOGP |
6.09 |
| Consensus LOGP |
5.43 |
Water Solubility
| ESOL |
|
| LogS |
-6.61 |
Solubility(mg/ml) |
1.50E-04 |
Solubility(mol/l) |
2.45E-07 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-8.21 |
Solubility(mg/ml) |
3.73E-06 |
Solubility(mol/l) |
6.10E-09 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-5.93 |
Solubility(mg/ml) |
7.14E-04 |
Solubility(mol/l) |
1.17E-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) |
-5.86 |
Druglikeness
| Lipinski Num. violations |
2 |
| Ghose Num. violations |
4 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.17 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
2 |
| Leadlikeness Num. of violations |
3 |
| Synthetic Accessibility |
7.07 |
Biological Activity
| Biological Activity |
JID |
| Anticancer |
9 |
