Lucidimine D
IUPAC name: (9S)-13-(dimethoxymethyl)-8-oxa-15-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,12(16),13-hexaen-4-ol
CAS Number: 2170657-08-4
Class: Alkaloid
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
COC(c1cnc2c3c1CC[C@@H]3Oc1c2cc(O)cc1)OC
Physicochemical Properties
| Formula |
C17H17NO4 |
| Molecular wieght(g/mol) |
299.32 |
| Num. of Heavy atoms |
22 |
| Num. of Aromatic Heavy atoms |
12 |
| Fraction Csp3 |
0.35 |
| Num. of Rotatable bonds |
3 |
| Num. of H-bond acceptors |
5 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
80.64 |
| TPSA (square Angstrom) |
60.81 |
Lipophilicity
| iLOGP |
2.68 |
| XLOGP3 |
1.76 |
| WLOGP |
2.48 |
| MLOGP |
1.42 |
| Silicos-IT LOGP |
3.10 |
| Consensus LOGP |
2.29 |
Water Solubility
| ESOL |
|
| LogS |
-3.01 |
Solubility(mg/ml) |
2.92E-01 |
Solubility(mol/l) |
9.77E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.65 |
Solubility(mg/ml) |
6.63E-01 |
Solubility(mol/l) |
2.22E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-4.59 |
Solubility(mg/ml) |
7.64E-03 |
Solubility(mol/l) |
2.55E-05 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
Yes |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
Yes |
| CYP3A4 inhibitor |
Yes |
| Log Kp (skin permeation) (cm/s) |
-6.88 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
0 |
| Synthetic Accessibility |
3.61 |
Biological Activity
| Biological Activity |
JID |
| Antiallergic |
44 |
