NPs Basic Information
|
Name |
Alteamide
|
| Molecular Formula | C11H19NO4 | |
| IUPAC Name* |
methyl4-[(5-hydroxy-3-methylpent-2-enoyl)amino]butanoate
|
|
| SMILES |
COC(=O)CCCNC(=O)C=C(C)CCO
|
|
| InChI |
InChI=1S/C11H19NO4/c1-9(5-7-13)8-10(14)12-6-3-4-11(15)16-2/h8,13H,3-7H2,1-2H3,(H,12,14)/b9-8-
|
|
| InChIKey |
DWLVPPJRMQEFNJ-HJWRWDBZSA-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: | 229.28 | ALogp: | 0.4 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 75.6 | Aromatic Rings: | 0 |
| Heavy Atoms: | 16 | QED Weighted: | 0.384 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.493 | MDCK Permeability: | 0.00008850 |
| Pgp-inhibitor: | 0.017 | Pgp-substrate: | 0.212 |
| Human Intestinal Absorption (HIA): | 0.091 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.126 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.801 | Plasma Protein Binding (PPB): | 11.75% |
| Volume Distribution (VD): | 0.696 | Fu: | 87.51% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.045 | CYP1A2-substrate: | 0.251 |
| CYP2C19-inhibitor: | 0.07 | CYP2C19-substrate: | 0.555 |
| CYP2C9-inhibitor: | 0.02 | CYP2C9-substrate: | 0.447 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.285 |
| CYP3A4-inhibitor: | 0.015 | CYP3A4-substrate: | 0.195 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 5.05 | Half-life (T1/2): | 0.957 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.14 |
| Drug-inuced Liver Injury (DILI): | 0.065 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.003 | Maximum Recommended Daily Dose: | 0.16 |
| Skin Sensitization: | 0.864 | Carcinogencity: | 0.035 |
| Eye Corrosion: | 0.021 | Eye Irritation: | 0.464 |
| 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 | ||
| ENC001036 |  |
0.469 | D0OL6O |  |
0.353 | ||
| ENC000516 |  |
0.421 | D0GC2M |  |
0.268 | ||
| ENC004359 |  |
0.418 | D07SJT |  |
0.266 | ||
| ENC005107 |  |
0.375 | D0ZI4H |  |
0.258 | ||
| ENC000735 |  |
0.375 | D0AY9Q |  |
0.250 | ||
| ENC004483 |  |
0.369 | D0E4WR |  |
0.238 | ||
| ENC000235 |  |
0.367 | D09ANG |  |
0.232 | ||
| ENC001253 |  |
0.358 | D01OXI |  |
0.227 | ||
| ENC000758 |  |
0.358 | D0Y7ZD |  |
0.222 | ||
| ENC001696 |  |
0.357 | D0EP8X |  |
0.220 | ||