Tri-O-deacetylganoderic acid T
IUPAC name: (3alpha,15alpha,22S,24E)-3,15,22-trihydroxy-Lanosta-7,9(11),24-trien-26-oic acid
CAS Number: 116763-90-7
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
O[C@H]([C@H]([C@H]1C[C@@H]([C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)O)C)C/C=C(/C(=O)O)\C
Physicochemical Properties
| Formula |
C30H46O5 |
| Molecular wieght(g/mol) |
486.68 |
| Num. of Heavy atoms |
35 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.77 |
| Num. of Rotatable bonds |
5 |
| Num. of H-bond acceptors |
5 |
| Num. of H-bonds donors |
4 |
| Molar Refractivity |
140.66 |
| TPSA (square Angstrom) |
97.99 |
Lipophilicity
| iLOGP |
3.67 |
| XLOGP3 |
4.81 |
| WLOGP |
5.26 |
| MLOGP |
3.95 |
| Silicos-IT LOGP |
4.68 |
| Consensus LOGP |
4.47 |
Water Solubility
| ESOL |
|
| LogS |
-5.56 |
Solubility(mg/ml) |
1.35E-03 |
Solubility(mol/l) |
2.77E-06 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-6.60 |
Solubility(mg/ml) |
1.22E-04 |
Solubility(mol/l) |
2.51E-07 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-3.92 |
Solubility(mg/ml) |
5.88E-02 |
Solubility(mol/l) |
1.21E-04 |
Class |
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 |
Yes |
| Log Kp (skin permeation) (cm/s) |
-5.85 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.56 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
6.61 |
Biological Activity
| Biological Activity |
JID |
| Anticancer |
9 |
