NPs Basic Information
|
Name |
Streptomethiocin A
|
| Molecular Formula | C16H15N3O6S | |
| IUPAC Name* |
(2R)-2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(3-hydroxypyridine-2-carbonyl)sulfanyl-2-methylpropanoic acid
|
|
| SMILES |
C[C@](CSC(=O)C1=C(C=CC=N1)O)(C(=O)O)NC(=O)C2=C(C=CC=N2)O
|
|
| InChI |
InChI=1S/C16H15N3O6S/c1-16(15(24)25,19-13(22)11-9(20)4-2-6-17-11)8-26-14(23)12-10(21)5-3-7-18-12/h2-7,20-21H,8H2,1H3,(H,19,22)(H,24,25)/t16-/m0/s1
|
|
| InChIKey |
WINFBQDJWDNOPW-INIZCTEOSA-N
|
|
| Synonyms |
Streptomethiocin A
|
|
| CAS | NA | |
| PubChem CID | 156582644 | |
| 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: | 377.4 | ALogp: | 2.0 |
| HBD: | 4 | HBA: | 9 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 175.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 26 | QED Weighted: | 0.587 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.784 | MDCK Permeability: | 0.00000613 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.032 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.1 | Plasma Protein Binding (PPB): | 84.85% |
| Volume Distribution (VD): | 0.281 | Fu: | 27.10% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.016 | CYP1A2-substrate: | 0.057 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.044 |
| CYP2C9-inhibitor: | 0.044 | CYP2C9-substrate: | 0.796 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.116 |
| CYP3A4-inhibitor: | 0.026 | CYP3A4-substrate: | 0.036 |
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ADMET: Excretion
| Clearance (CL): | 0.532 | Half-life (T1/2): | 0.836 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.171 |
| Drug-inuced Liver Injury (DILI): | 0.984 | AMES Toxicity: | 0.024 |
| Rat Oral Acute Toxicity: | 0.014 | Maximum Recommended Daily Dose: | 0.046 |
| Skin Sensitization: | 0.254 | Carcinogencity: | 0.211 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.054 |
| Respiratory Toxicity: | 0.435 |
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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 | ||
| ENC004417 |  |
0.663 | D0P7JZ |  |
0.314 | ||
| ENC004414 |  |
0.345 | D0BA6T |  |
0.279 | ||
| ENC003644 |  |
0.316 | D09SOA |  |
0.274 | ||
| ENC003620 |  |
0.306 | D0I6IB |  |
0.269 | ||
| ENC002976 |  |
0.303 | D0A6KR |  |
0.265 | ||
| ENC002362 |  |
0.296 | D0Y0JH |  |
0.265 | ||
| ENC005677 |  |
0.287 | D00IBN |  |
0.262 | ||
| ENC004765 |  |
0.283 | D00HGB |  |
0.260 | ||
| ENC002350 |  |
0.271 | D0F5ZM |  |
0.256 | ||
| ENC004705 |  |
0.268 | D0Q9JT |  |
0.253 | ||