Erinacine H
IUPAC name: (3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carboxylic acid
CAS Number: 777035-95-7
Class: Organic acid
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 4 |
เห็ดหัวลิง |
Lion's Mane |
Hericium erinaceus
|
Hericiaceae |
2D Structure
Compound Properties
SMILES
O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@H]1CC(=CC=C2[C@@]1(C)CC[C@@]1(C2=C(CC1)C(C)C)C)C(=O)O
Physicochemical Properties
| Formula |
C25H36O7 |
| Molecular wieght(g/mol) |
448.55 |
| Num. of Heavy atoms |
32 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.72 |
| Num. of Rotatable bonds |
4 |
| Num. of H-bond acceptors |
7 |
| Num. of H-bonds donors |
4 |
| Molar Refractivity |
119.32 |
| TPSA (square Angstrom) |
116.45 |
Lipophilicity
| iLOGP |
2.65 |
| XLOGP3 |
2.02 |
| WLOGP |
2.70 |
| MLOGP |
1.76 |
| Silicos-IT LOGP |
2.08 |
| Consensus LOGP |
2.24 |
Water Solubility
| ESOL |
|
| LogS |
-3.63 |
Solubility(mg/ml) |
1.05E-01 |
Solubility(mol/l) |
2.35E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-4.09 |
Solubility(mg/ml) |
3.62E-02 |
Solubility(mol/l) |
8.08E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-2.05 |
Solubility(mg/ml) |
3.96E+00 |
Solubility(mol/l) |
8.83E-03 |
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 |
No |
| Log Kp (skin permeation) (cm/s) |
-7.60 |
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 |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
6.36 |
