NPs Basic Information
|
Name |
Hypoxyloamide
|
| Molecular Formula | C12H13NO5 | |
| IUPAC Name* |
6-hydroxy-4-(1-hydroxyethyl)-2-oxo-3H-chromene-4-carboxamide
|
|
| SMILES |
CC(C1(CC(=O)OC2=C1C=C(C=C2)O)C(=O)N)O
|
|
| InChI |
InChI=1S/C12H13NO5/c1-6(14)12(11(13)17)5-10(16)18-9-3-2-7(15)4-8(9)12/h2-4,6,14-15H,5H2,1H3,(H2,13,17)
|
|
| InChIKey |
UZXZFJSPNHURKP-UHFFFAOYSA-N
|
|
| Synonyms |
Hypoxyloamide
|
|
| CAS | NA | |
| PubChem CID | 139585213 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 251.23 | ALogp: | -0.6 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 110.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.514 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.088 | MDCK Permeability: | 0.00001760 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.943 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.011 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.907 | Plasma Protein Binding (PPB): | 35.45% |
| Volume Distribution (VD): | 0.391 | Fu: | 68.20% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.026 | CYP1A2-substrate: | 0.245 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.231 |
| CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.741 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.262 |
| CYP3A4-inhibitor: | 0.022 | CYP3A4-substrate: | 0.266 |
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ADMET: Excretion
| Clearance (CL): | 5.579 | Half-life (T1/2): | 0.65 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.055 |
| Drug-inuced Liver Injury (DILI): | 0.027 | AMES Toxicity: | 0.021 |
| Rat Oral Acute Toxicity: | 0.132 | Maximum Recommended Daily Dose: | 0.072 |
| Skin Sensitization: | 0.122 | Carcinogencity: | 0.062 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.019 |
| Respiratory Toxicity: | 0.054 |
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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 | ||
| ENC002464 |  |
0.349 | D04EYC |  |
0.290 | ||
| ENC003405 |  |
0.343 | D0C4YC |  |
0.262 | ||
| ENC004186 |  |
0.343 | D01WJL |  |
0.262 | ||
| ENC004187 |  |
0.343 | D0I3RO |  |
0.261 | ||
| ENC000344 |  |
0.328 | D01CRB |  |
0.258 | ||
| ENC002236 |  |
0.317 | D0U0OT |  |
0.257 | ||
| ENC003828 |  |
0.313 | D0P6VV |  |
0.253 | ||
| ENC004178 |  |
0.310 | D0B3QM |  |
0.250 | ||
| ENC000069 |  |
0.305 | D08HVR |  |
0.250 | ||
| ENC000097 |  |
0.305 | D0X9ZC |  |
0.247 | ||