NPs Basic Information
|
Name |
(±)-Acrozine C
|
| Molecular Formula | C16H19N3O4 | |
| IUPAC Name* |
3-(1H-indol-3-ylmethyl)-1,3-dimethoxy-6-methylpiperazine-2,5-dione
|
|
| SMILES |
CON1C(=O)C(Cc2c[nH]c3ccccc23)(OC)NC(=O)C1C
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|
| InChI |
InChI=1S/C16H19N3O4/c1-10-14(20)18-16(22-2,15(21)19(10)23-3)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,17H,8H2,1-3H3,(H,18,20)/t10-,16-/m0/s1
|
|
| InChIKey |
OZHUNWPUOSMOEE-QFYYESIMSA-N
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|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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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: | 317.35 | ALogp: | 1.0 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.892 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.564 | MDCK Permeability: | 0.00001580 |
| Pgp-inhibitor: | 0.137 | Pgp-substrate: | 0.107 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.968 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.692 | Plasma Protein Binding (PPB): | 50.76% |
| Volume Distribution (VD): | 0.707 | Fu: | 52.56% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.032 | CYP1A2-substrate: | 0.951 |
| CYP2C19-inhibitor: | 0.377 | CYP2C19-substrate: | 0.84 |
| CYP2C9-inhibitor: | 0.108 | CYP2C9-substrate: | 0.347 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.127 |
| CYP3A4-inhibitor: | 0.153 | CYP3A4-substrate: | 0.93 |
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ADMET: Excretion
| Clearance (CL): | 7.623 | Half-life (T1/2): | 0.739 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.258 |
| Drug-inuced Liver Injury (DILI): | 0.959 | AMES Toxicity: | 0.072 |
| Rat Oral Acute Toxicity: | 0.442 | Maximum Recommended Daily Dose: | 0.302 |
| Skin Sensitization: | 0.219 | Carcinogencity: | 0.053 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.016 |
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*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 |  |
0.359 | ||
| ENC005917 |  |
1.000 | D07RGW |  |
0.317 | ||
| ENC005916 |  |
1.000 | D0E3WQ |  |
0.309 | ||
| ENC003991 |  |
0.617 | D08UMH |  |
0.299 | ||
| ENC004346 |  |
0.598 | D0K0KH |  |
0.289 | ||
| ENC004870 |  |
0.576 | D00YLW |  |
0.288 | ||
| ENC005470 |  |
0.456 | D0AN7B |  |
0.287 | ||
| ENC004868 |  |
0.440 | D08EOD |  |
0.280 | ||
| ENC001905 |  |
0.434 | D02DMQ |  |
0.279 | ||
| ENC004711 |  |
0.432 | D0W7WC |  |
0.279 | ||