NPs Basic Information
|
Name |
austramide
|
| Molecular Formula | C15H15NO4 | |
| IUPAC Name* |
2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzamide
|
|
| SMILES |
Cc1cc(O)cc(Oc2cc(C)c(C(N)=O)c(O)c2)c1
|
|
| InChI |
InChI=1S/C15H15NO4/c1-8-3-10(17)6-11(4-8)20-12-5-9(2)14(15(16)19)13(18)7-12/h3-7,17-18H,1-2H3,(H2,16,19)
|
|
| InChIKey |
AWRMGTNTGJOJPC-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: | 273.29 | ALogp: | 2.6 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 92.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.799 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.093 | MDCK Permeability: | 0.00000837 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.89 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.867 |
| 30% Bioavailability (F30%): | 0.925 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.037 | Plasma Protein Binding (PPB): | 96.57% |
| Volume Distribution (VD): | 0.794 | Fu: | 2.37% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.892 | CYP1A2-substrate: | 0.804 |
| CYP2C19-inhibitor: | 0.209 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.427 | CYP2C9-substrate: | 0.817 |
| CYP2D6-inhibitor: | 0.789 | CYP2D6-substrate: | 0.577 |
| CYP3A4-inhibitor: | 0.337 | CYP3A4-substrate: | 0.135 |
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ADMET: Excretion
| Clearance (CL): | 13.708 | Half-life (T1/2): | 0.409 |
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ADMET: Toxicity
| hERG Blockers: | 0.222 | Human Hepatotoxicity (H-HT): | 0.118 |
| Drug-inuced Liver Injury (DILI): | 0.725 | AMES Toxicity: | 0.234 |
| Rat Oral Acute Toxicity: | 0.375 | Maximum Recommended Daily Dose: | 0.948 |
| Skin Sensitization: | 0.412 | Carcinogencity: | 0.695 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.769 |
| Respiratory Toxicity: | 0.816 |
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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 | ||
| ENC002944 |  |
0.790 | D0H2ZW |  |
0.292 | ||
| ENC004713 |  |
0.636 | D0S6JG |  |
0.289 | ||
| ENC000979 |  |
0.631 | D0Y7PG |  |
0.286 | ||
| ENC002445 |  |
0.603 | D06RGG |  |
0.283 | ||
| ENC005290 |  |
0.603 | D03TPR |  |
0.283 | ||
| ENC003724 |  |
0.549 | D07MGA |  |
0.278 | ||
| ENC004643 |  |
0.535 | D04AIT |  |
0.273 | ||
| ENC002965 |  |
0.526 | D0S5CH |  |
0.253 | ||
| ENC002783 |  |
0.506 | D0K8KX |  |
0.253 | ||
| ENC004163 |  |
0.506 | D06GCK |  |
0.242 | ||