NPs Basic Information
|
Name |
(±)-Alternaritin A
|
| Molecular Formula | C11H13NO5 | |
| IUPAC Name* |
N-[6-(1-hydroxy-3-oxobutyl)-4-oxopyran-3-yl]acetamide
|
|
| SMILES |
CC(=O)CC(O)c1cc(=O)c(NC(C)=O)co1
|
|
| InChI |
InChI=1S/C11H13NO5/c1-6(13)3-10(16)11-4-9(15)8(5-17-11)12-7(2)14/h4-5,10,16H,3H2,1-2H3,(H,12,14)
|
|
| InChIKey |
VSCFEZABOWCSKG-UHFFFAOYSA-N
|
|
| 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: | 239.23 | ALogp: | 0.6 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.817 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.117 | MDCK Permeability: | 0.00000777 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.966 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.195 | Plasma Protein Binding (PPB): | 30.64% |
| Volume Distribution (VD): | 0.385 | Fu: | 67.57% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.031 | CYP1A2-substrate: | 0.506 |
| CYP2C19-inhibitor: | 0.032 | CYP2C19-substrate: | 0.255 |
| CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.478 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.341 |
| CYP3A4-inhibitor: | 0.005 | CYP3A4-substrate: | 0.365 |
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ADMET: Excretion
| Clearance (CL): | 2.887 | Half-life (T1/2): | 0.833 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.495 |
| Drug-inuced Liver Injury (DILI): | 0.356 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.473 | Maximum Recommended Daily Dose: | 0.048 |
| Skin Sensitization: | 0.293 | Carcinogencity: | 0.098 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.029 |
| Respiratory Toxicity: | 0.028 |
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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 | ||
| ENC003983 |  |
0.354 | D02AQY |  |
0.277 | ||
| ENC003984 |  |
0.354 | D06LHU |  |
0.253 | ||
| ENC005611 |  |
0.349 | D00UXT |  |
0.243 | ||
| ENC005612 |  |
0.328 | D0HD9K |  |
0.236 | ||
| ENC002891 |  |
0.311 | D0U5QK |  |
0.230 | ||
| ENC006096 |  |
0.290 | D06XGW |  |
0.228 | ||
| ENC003614 |  |
0.290 | D0KD1U |  |
0.228 | ||
| ENC004766 |  |
0.290 | D0T9DT |  |
0.228 | ||
| ENC005908 |  |
0.288 | D08GJO |  |
0.225 | ||
| ENC005080 |  |
0.286 | D01JFT |  |
0.222 | ||