7-O-methylganoderic acid O
IUPAC name: (E,6S)-5-acetyloxy-6-[(3R,5R,7S,10S,13R,14R,15S,17R)-3,15-diacetyloxy-7-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CAS Number: 112667-15-9
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
CO[C@@H]1C[C@H]2C(C)(C)[C@@H](CC[C@@]2(C2=C1[C@]1(C)[C@@H](OC(=O)C)C[C@@H]([C@]1(CC2)C)[C@@H]([C@@H](OC(=O)C)C/C=C(/C(=O)O)\C)C)C)OC(=O)C
Physicochemical Properties
| Formula |
C37H56O9 |
| Molecular wieght(g/mol) |
644.84 |
| Num. of Heavy atoms |
46 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.78 |
| Num. of Rotatable bonds |
12 |
| Num. of H-bond acceptors |
9 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
176.24 |
| TPSA (square Angstrom) |
125.43 |
Lipophilicity
| iLOGP |
4.13 |
| XLOGP3 |
6.07 |
| WLOGP |
6.82 |
| MLOGP |
4.33 |
| Silicos-IT LOGP |
6.43 |
| Consensus LOGP |
5.56 |
Water Solubility
| ESOL |
|
| LogS |
-6.87 |
Solubility(mg/ml) |
8.70E-05 |
Solubility(mol/l) |
1.35E-07 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-8.48 |
Solubility(mg/ml) |
2.12E-06 |
Solubility(mol/l) |
3.28E-09 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-6.04 |
Solubility(mg/ml) |
5.92E-04 |
Solubility(mol/l) |
9.18E-07 |
Class |
Poorly 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) |
-5.92 |
Druglikeness
| Lipinski Num. violations |
2 |
| Ghose Num. violations |
4 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.56 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
3 |
| Leadlikeness Num. of violations |
3 |
| Synthetic Accessibility |
7.38 |
Biological Activity
| Biological Activity |
JID |
| Anticancer |
8 |
| Cytotoxicity |
8 |
| Anti-HIV |
8 |
| Antitumour |
8 |
| Hypotensive |
8 |
| Antiplatelet aggregation |
8 |
| Antihypertension |
8 |
| Hypocholesterolemic |
8 |
| Antioxidant |
8 |
| Antibacterial |
8 |
| Hepatoprotective |
8 |
| Antiallergic |
8 |
| Enzyme inhibitors |
8 |
