NPs Basic Information
|
Name |
terrtryptop A
|
| Molecular Formula | C16H19N3O2 | |
| IUPAC Name* |
2-hydroxyimino-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanamide
|
|
| SMILES |
CC(C)=CCc1cccc2c(CC(=NO)C(N)=O)c[nH]c12
|
|
| InChI |
InChI=1S/C16H19N3O2/c1-10(2)6-7-11-4-3-5-13-12(9-18-15(11)13)8-14(19-21)16(17)20/h3-6,9,18,21H,7-8H2,1-2H3,(H2,17,20)/b19-14+
|
|
| InChIKey |
WIABFPOGRRFJPJ-XMHGGMMESA-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: | 285.35 | ALogp: | 2.5 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 91.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.34 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.825 | MDCK Permeability: | 0.00000826 |
| Pgp-inhibitor: | 0.014 | Pgp-substrate: | 0.145 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.924 |
| 30% Bioavailability (F30%): | 0.304 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.961 | Plasma Protein Binding (PPB): | 97.82% |
| Volume Distribution (VD): | 0.879 | Fu: | 2.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.914 | CYP1A2-substrate: | 0.168 |
| CYP2C19-inhibitor: | 0.926 | CYP2C19-substrate: | 0.059 |
| CYP2C9-inhibitor: | 0.707 | CYP2C9-substrate: | 0.877 |
| CYP2D6-inhibitor: | 0.722 | CYP2D6-substrate: | 0.674 |
| CYP3A4-inhibitor: | 0.428 | CYP3A4-substrate: | 0.171 |
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ADMET: Excretion
| Clearance (CL): | 5.902 | Half-life (T1/2): | 0.419 |
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ADMET: Toxicity
| hERG Blockers: | 0.056 | Human Hepatotoxicity (H-HT): | 0.876 |
| Drug-inuced Liver Injury (DILI): | 0.945 | AMES Toxicity: | 0.461 |
| Rat Oral Acute Toxicity: | 0.79 | Maximum Recommended Daily Dose: | 0.598 |
| Skin Sensitization: | 0.171 | Carcinogencity: | 0.13 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.031 |
| Respiratory Toxicity: | 0.264 |
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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 | ||
| ENC001987 |  |
0.488 | D05EJG |  |
0.299 | ||
| ENC001366 |  |
0.420 | D0AN7B |  |
0.293 | ||
| ENC002096 |  |
0.377 | D0N1WU |  |
0.272 | ||
| ENC003357 |  |
0.375 | D02IHW |  |
0.247 | ||
| ENC004349 |  |
0.365 | D0U1OM |  |
0.242 | ||
| ENC001090 |  |
0.361 | D0WD8M |  |
0.238 | ||
| ENC004987 |  |
0.361 | D00XWD |  |
0.235 | ||
| ENC003358 |  |
0.346 | D0O2YE |  |
0.235 | ||
| ENC000043 |  |
0.338 | D0Z6UC |  |
0.228 | ||
| ENC004988 |  |
0.333 | D0BV3J |  |
0.227 | ||