Epoxyganoderiol B
IUPAC name: (5R,10S,13R,14R,17R)-17-[(1R)-3-[(2S,3S)-3-(hydroxymethyl)-3-methyl-oxiran-2-yl]-1-methyl-propyl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CAS Number: 114020-57-4
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[C@]1(C)O[C@H]1CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C
Physicochemical Properties
| Formula |
C30H46O3 |
| Molecular wieght(g/mol) |
454.68 |
| Num. of Heavy atoms |
33 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.83 |
| Num. of Rotatable bonds |
5 |
| Num. of H-bond acceptors |
3 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
136.25 |
| TPSA (square Angstrom) |
49.83 |
Lipophilicity
| iLOGP |
4.63 |
| XLOGP3 |
5.77 |
| WLOGP |
6.65 |
| MLOGP |
4.91 |
| Silicos-IT LOGP |
7.18 |
| Consensus LOGP |
5.83 |
Water Solubility
| ESOL |
|
| LogS |
-5.96 |
Solubility(mg/ml) |
4.94E-04 |
Solubility(mol/l) |
1.09E-06 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-6.59 |
Solubility(mg/ml) |
1.18E-04 |
Solubility(mol/l) |
2.60E-07 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-6.80 |
Solubility(mg/ml) |
7.24E-05 |
Solubility(mol/l) |
1.59E-07 |
Class |
Poorly soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-4.98 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
0 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
6.26 |
Biological Activity
| Biological Activity |
JID |
| Anticancer |
9 |
