NPs Basic Information
|
Name |
Bionectin D
|
| Molecular Formula | C16H19N3O3S | |
| IUPAC Name* |
(3S,6S)-6-(1-hydroxyethyl)-3-(1H-indol-3-ylmethyl)-3-methylsulfanylpiperazine-2,5-dione
|
|
| SMILES |
CC([C@H]1C(=O)N[C@@](C(=O)N1)(CC2=CNC3=CC=CC=C32)SC)O
|
|
| InChI |
InChI=1S/C16H19N3O3S/c1-9(20)13-14(21)19-16(23-2,15(22)18-13)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8-9,13,17,20H,7H2,1-2H3,(H,18,22)(H,19,21)/t9?,13-,16-/m0/s1
|
|
| InChIKey |
JHVDPKPGLJIADF-LCQZPTMYSA-N
|
|
| Synonyms |
Bionectin D
|
|
| CAS | NA | |
| PubChem CID | 145720711 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 333.4 | ALogp: | 1.7 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 120.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.676 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.243 | MDCK Permeability: | 0.00000439 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.853 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.011 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.888 | Plasma Protein Binding (PPB): | 79.26% |
| Volume Distribution (VD): | 0.919 | Fu: | 32.07% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.098 | CYP1A2-substrate: | 0.614 |
| CYP2C19-inhibitor: | 0.386 | CYP2C19-substrate: | 0.357 |
| CYP2C9-inhibitor: | 0.192 | CYP2C9-substrate: | 0.93 |
| CYP2D6-inhibitor: | 0.027 | CYP2D6-substrate: | 0.22 |
| CYP3A4-inhibitor: | 0.191 | CYP3A4-substrate: | 0.327 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.501 | Half-life (T1/2): | 0.679 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.135 |
| Drug-inuced Liver Injury (DILI): | 0.606 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.472 | Maximum Recommended Daily Dose: | 0.158 |
| Skin Sensitization: | 0.119 | Carcinogencity: | 0.099 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.025 |
——————————————————————————————————————————
*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 | ||
| ENC004847 |  |
0.620 | D05EJG |  |
0.395 | ||
| ENC005916 |  |
0.617 | D0NG7O |  |
0.292 | ||
| ENC004345 |  |
0.617 | D0Y7RW |  |
0.291 | ||
| ENC005917 |  |
0.617 | D07RGW |  |
0.286 | ||
| ENC004344 |  |
0.617 | D08UMH |  |
0.284 | ||
| ENC004343 |  |
0.617 | D0U5RT |  |
0.282 | ||
| ENC004342 |  |
0.617 | D0W7WC |  |
0.279 | ||
| ENC004870 |  |
0.617 | D05EPM |  |
0.277 | ||
| ENC004711 |  |
0.538 | D0BV3J |  |
0.273 | ||
| ENC004869 |  |
0.529 | D02DMQ |  |
0.268 | ||