NPs Basic Information
|
Name |
Spoxazomicin A
|
| Molecular Formula | C16H21N3O3S | |
| IUPAC Name* |
N-[[(2S,4S)-2-[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]-3-methyl-1,3-thiazolidin-4-yl]methyl]acetamide
|
|
| SMILES |
CC(=O)NC[C@H]1CS[C@H](N1C)[C@@H]2COC(=N2)C3=CC=CC=C3O
|
|
| InChI |
InChI=1S/C16H21N3O3S/c1-10(20)17-7-11-9-23-16(19(11)2)13-8-22-15(18-13)12-5-3-4-6-14(12)21/h3-6,11,13,16,21H,7-9H2,1-2H3,(H,17,20)/t11-,13-,16-/m0/s1
|
|
| InChIKey |
BPJOIYDCSWLARY-RBOXIYTFSA-N
|
|
| Synonyms |
Spoxazomicin A
|
|
| CAS | NA | |
| PubChem CID | 136065870 | |
| 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: | 335.4 | ALogp: | 1.1 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 99.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.872 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.893 | MDCK Permeability: | 0.00000923 |
| Pgp-inhibitor: | 0.038 | Pgp-substrate: | 0.636 |
| Human Intestinal Absorption (HIA): | 0.462 | 20% Bioavailability (F20%): | 0.073 |
| 30% Bioavailability (F30%): | 0.018 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.956 | Plasma Protein Binding (PPB): | 43.10% |
| Volume Distribution (VD): | 1.345 | Fu: | 51.11% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.698 | CYP1A2-substrate: | 0.088 |
| CYP2C19-inhibitor: | 0.118 | CYP2C19-substrate: | 0.723 |
| CYP2C9-inhibitor: | 0.038 | CYP2C9-substrate: | 0.143 |
| CYP2D6-inhibitor: | 0.499 | CYP2D6-substrate: | 0.301 |
| CYP3A4-inhibitor: | 0.087 | CYP3A4-substrate: | 0.153 |
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ADMET: Excretion
| Clearance (CL): | 5.957 | Half-life (T1/2): | 0.51 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.631 |
| Drug-inuced Liver Injury (DILI): | 0.87 | AMES Toxicity: | 0.118 |
| Rat Oral Acute Toxicity: | 0.029 | Maximum Recommended Daily Dose: | 0.714 |
| Skin Sensitization: | 0.37 | Carcinogencity: | 0.345 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.036 |
| Respiratory Toxicity: | 0.813 |
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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 | ||
| ENC003600 |  |
1.000 | D0J5KF |  |
0.272 | ||
| ENC003512 |  |
0.494 | D0G7FJ |  |
0.267 | ||
| ENC001378 |  |
0.458 | D04KTZ |  |
0.263 | ||
| ENC003519 |  |
0.438 | D07HBX |  |
0.260 | ||
| ENC003520 |  |
0.305 | D0R1BD |  |
0.255 | ||
| ENC000953 |  |
0.287 | D0RD5W |  |
0.250 | ||
| ENC001033 |  |
0.278 | D05ZJG |  |
0.250 | ||
| ENC005018 |  |
0.271 | D09CPR |  |
0.248 | ||
| ENC000694 |  |
0.271 | D0Z5EM |  |
0.248 | ||
| ENC005609 |  |
0.271 | D0K0KH |  |
0.248 | ||