NPs Basic Information
|
Name |
(+)-acrozine B
|
| Molecular Formula | C16H19N3O4S | |
| IUPAC Name* |
(3S,6S)-6-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-1-methoxy-3-methylsulfanylpiperazine-2,5-dione
|
|
| SMILES |
CON1[C@H](C(=O)N[C@@](C1=O)(CC2=CNC3=CC=CC=C32)SC)CO
|
|
| InChI |
InChI=1S/C16H19N3O4S/c1-23-19-13(9-20)14(21)18-16(24-2,15(19)22)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8,13,17,20H,7,9H2,1-2H3,(H,18,21)/t13-,16-/m0/s1
|
|
| InChIKey |
URSNEXGMZBGKLE-BBRMVZONSA-N
|
|
| Synonyms |
(+)-acrozine B
|
|
| CAS | NA | |
| PubChem CID | 156582030 | |
| 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: | 349.4 | ALogp: | 1.5 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 120.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.75 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.089 | MDCK Permeability: | 0.00000483 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.554 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.091 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.661 | Plasma Protein Binding (PPB): | 57.21% |
| Volume Distribution (VD): | 0.733 | Fu: | 65.21% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.042 | CYP1A2-substrate: | 0.888 |
| CYP2C19-inhibitor: | 0.579 | CYP2C19-substrate: | 0.64 |
| CYP2C9-inhibitor: | 0.199 | CYP2C9-substrate: | 0.843 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.113 |
| CYP3A4-inhibitor: | 0.117 | CYP3A4-substrate: | 0.893 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 5.497 | Half-life (T1/2): | 0.635 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.241 |
| Drug-inuced Liver Injury (DILI): | 0.965 | AMES Toxicity: | 0.053 |
| Rat Oral Acute Toxicity: | 0.299 | Maximum Recommended Daily Dose: | 0.037 |
| Skin Sensitization: | 0.186 | Carcinogencity: | 0.165 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.014 |
——————————————————————————————————————————
*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 | ||
| ENC004342 |  |
1.000 | D05EJG |  |
0.363 | ||
| ENC005917 |  |
1.000 | D07RGW |  |
0.306 | ||
| ENC005916 |  |
1.000 | D0AN7B |  |
0.292 | ||
| ENC003991 |  |
0.617 | D08UMH |  |
0.289 | ||
| ENC004346 |  |
0.598 | D02DMQ |  |
0.283 | ||
| ENC004870 |  |
0.576 | D0NG7O |  |
0.283 | ||
| ENC005470 |  |
0.456 | D00YLW |  |
0.280 | ||
| ENC004868 |  |
0.440 | D0K0KH |  |
0.280 | ||
| ENC001905 |  |
0.434 | D0E3WQ |  |
0.275 | ||
| ENC004711 |  |
0.432 | D0W7WC |  |
0.272 | ||