NPs Basic Information
|
Name |
Chetoseminudins C
|
| Molecular Formula | C16H19N3O3S2 | |
| IUPAC Name* |
3-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-3,6-bis(methylsulfanyl)piperazine-2,5-dione
|
|
| SMILES |
CSC1(CO)NC(=O)C(Cc2c[nH]c3ccccc23)(SC)NC1=O
|
|
| InChI |
InChI=1S/C16H19N3O3S2/c1-23-15(7-10-8-17-12-6-4-3-5-11(10)12)13(21)19-16(9-20,24-2)14(22)18-15/h3-6,8,17,20H,7,9H2,1-2H3,(H,18,22)(H,19,21)/t15-,16-/m0/s1
|
|
| InChIKey |
NOPTYKZKJYUDRQ-HOTGVXAUSA-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: | 365.48 | ALogp: | 1.1 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.644 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.85 | MDCK Permeability: | 0.00000733 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.056 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.795 | Plasma Protein Binding (PPB): | 90.23% |
| Volume Distribution (VD): | 0.805 | Fu: | 14.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.284 | CYP1A2-substrate: | 0.945 |
| CYP2C19-inhibitor: | 0.881 | CYP2C19-substrate: | 0.751 |
| CYP2C9-inhibitor: | 0.761 | CYP2C9-substrate: | 0.787 |
| CYP2D6-inhibitor: | 0.172 | CYP2D6-substrate: | 0.1 |
| CYP3A4-inhibitor: | 0.411 | CYP3A4-substrate: | 0.937 |
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ADMET: Excretion
| Clearance (CL): | 5.763 | Half-life (T1/2): | 0.64 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.184 |
| Drug-inuced Liver Injury (DILI): | 0.859 | AMES Toxicity: | 0.035 |
| Rat Oral Acute Toxicity: | 0.284 | Maximum Recommended Daily Dose: | 0.038 |
| Skin Sensitization: | 0.066 | Carcinogencity: | 0.088 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
| Respiratory Toxicity: | 0.007 |
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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 | ||
| ENC004847 |  |
0.770 | D05EJG |  |
0.363 | ||
| ENC003991 |  |
0.617 | D0Y7RW |  |
0.295 | ||
| ENC004869 |  |
0.583 | D0U5RT |  |
0.287 | ||
| ENC005917 |  |
0.576 | D07RGW |  |
0.276 | ||
| ENC005916 |  |
0.576 | D08UMH |  |
0.275 | ||
| ENC004342 |  |
0.576 | D0W7WC |  |
0.272 | ||
| ENC004343 |  |
0.576 | D0NG7O |  |
0.270 | ||
| ENC004344 |  |
0.576 | D0BV3J |  |
0.267 | ||
| ENC004345 |  |
0.576 | D0AN7B |  |
0.264 | ||
| ENC004868 |  |
0.456 | D02DMQ |  |
0.261 | ||