NPs Basic Information
|
Name |
didehydroechinulin
|
| Molecular Formula | C31H41N3O2 | |
| IUPAC Name* |
3-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(4-methylpent-3-enyl)-1H-indol-3-yl]methyl]-6-methylidenepiperazine-2,5-dione
|
|
| SMILES |
C=CC(C)(C)c1[nH]c2c(CCC=C(C)C)cc(CCC=C(C)C)cc2c1CC1NC(=O)C(=C)NC1=O
|
|
| InChI |
InChI=1S/C31H41N3O2/c1-9-31(7,8)28-25(18-26-30(36)32-21(6)29(35)33-26)24-17-22(14-10-12-19(2)3)16-23(27(24)34-28)15-11-13-20(4)5/h9,12-13,16-17,26,34H,1,6,10-11,14-15,18H2,2-5,7-8H3,(H,32,36)(H,33,35)/t26-/m0/s1
|
|
| InChIKey |
QTPYGOWCAUTRRP-SANMLTNESA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 487.69 | ALogp: | 6.1 |
| HBD: | 3 | HBA: | 2 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 74.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 36 | QED Weighted: | 0.278 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.294 | MDCK Permeability: | 0.00001410 |
| Pgp-inhibitor: | 0.074 | Pgp-substrate: | 0.143 |
| Human Intestinal Absorption (HIA): | 0.115 | 20% Bioavailability (F20%): | 0.993 |
| 30% Bioavailability (F30%): | 0.936 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.041 | Plasma Protein Binding (PPB): | 99.24% |
| Volume Distribution (VD): | 3.11 | Fu: | 0.97% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.371 | CYP1A2-substrate: | 0.612 |
| CYP2C19-inhibitor: | 0.84 | CYP2C19-substrate: | 0.07 |
| CYP2C9-inhibitor: | 0.918 | CYP2C9-substrate: | 0.947 |
| CYP2D6-inhibitor: | 0.922 | CYP2D6-substrate: | 0.527 |
| CYP3A4-inhibitor: | 0.806 | CYP3A4-substrate: | 0.769 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 3.332 | Half-life (T1/2): | 0.184 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.292 | Human Hepatotoxicity (H-HT): | 0.961 |
| Drug-inuced Liver Injury (DILI): | 0.956 | AMES Toxicity: | 0.002 |
| Rat Oral Acute Toxicity: | 0.391 | Maximum Recommended Daily Dose: | 0.496 |
| Skin Sensitization: | 0.233 | Carcinogencity: | 0.062 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
| Respiratory Toxicity: | 0.977 |
——————————————————————————————————————————
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC000859 |  |
0.624 | D03VFL |  |
0.222 | ||
| ENC002896 |  |
0.622 | D09XWD |  |
0.207 | ||
| ENC003867 |  |
0.582 | D0R0MW |  |
0.203 | ||
| ENC003866 |  |
0.582 | D06BLQ |  |
0.203 | ||
| ENC004457 |  |
0.545 | D0O6KE |  |
0.190 | ||
| ENC002069 |  |
0.475 | D05XQE |  |
0.188 | ||
| ENC002068 |  |
0.463 | D0NG7O |  |
0.188 | ||
| ENC003796 |  |
0.444 | D06FVX |  |
0.188 | ||
| ENC002460 |  |
0.427 | D0W7WC |  |
0.181 | ||
| ENC002630 |  |
0.416 | D0Q0PR |  |
0.179 | ||