NPs Basic Information
|
Name |
Epicotripeptin
|
| Molecular Formula | C25H26N4O3 | |
| IUPAC Name* |
3-benzyl-6-(1H-indol-3-ylmethyl)-3,5,6,9,10,11,11a-heptahydro-2H-pyrrolo[1,2-a][1,4,7]triazonine-1,4,7-trione
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|
| SMILES |
O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N2CCCC2C(=O)NC1Cc1ccccc1
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|
| InChI |
InChI=1S/C25H26N4O3/c30-23-20(13-16-7-2-1-3-8-16)27-24(31)22-11-6-12-29(22)25(32)21(28-23)14-17-15-26-19-10-5-4-9-18(17)19/h1-5,7-10,15,20-22,26H,6,11-14H2,(H,27,31)(H,28,30)/t20-,21-,22-/m1/s1
|
|
| InChIKey |
MLXVMWMYRVLBLG-YPAWHYETSA-N
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|
| Synonyms |
NA
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|
| 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: | 430.51 | ALogp: | 1.9 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.3 | Aromatic Rings: | 5 |
| Heavy Atoms: | 32 | QED Weighted: | 0.594 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.983 | MDCK Permeability: | 0.00002990 |
| Pgp-inhibitor: | 0.092 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.719 | 20% Bioavailability (F20%): | 0.713 |
| 30% Bioavailability (F30%): | 0.96 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.039 | Plasma Protein Binding (PPB): | 92.67% |
| Volume Distribution (VD): | 0.511 | Fu: | 9.39% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.042 | CYP1A2-substrate: | 0.114 |
| CYP2C19-inhibitor: | 0.737 | CYP2C19-substrate: | 0.067 |
| CYP2C9-inhibitor: | 0.748 | CYP2C9-substrate: | 0.886 |
| CYP2D6-inhibitor: | 0.111 | CYP2D6-substrate: | 0.591 |
| CYP3A4-inhibitor: | 0.947 | CYP3A4-substrate: | 0.206 |
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ADMET: Excretion
| Clearance (CL): | 3.532 | Half-life (T1/2): | 0.757 |
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ADMET: Toxicity
| hERG Blockers: | 0.131 | Human Hepatotoxicity (H-HT): | 0.865 |
| Drug-inuced Liver Injury (DILI): | 0.219 | AMES Toxicity: | 0.046 |
| Rat Oral Acute Toxicity: | 0.916 | Maximum Recommended Daily Dose: | 0.819 |
| Skin Sensitization: | 0.198 | Carcinogencity: | 0.092 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.04 |
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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 | ||
| ENC004934 |  |
0.747 | D02DMQ |  |
0.402 | ||
| ENC001912 |  |
0.747 | D09ZIO |  |
0.400 | ||
| ENC004531 |  |
0.747 | D01TSI |  |
0.385 | ||
| ENC000975 |  |
0.656 | D0X9PF |  |
0.368 | ||
| ENC004610 |  |
0.656 | D0V3ZA |  |
0.367 | ||
| ENC005471 |  |
0.651 | D02XIY |  |
0.358 | ||
| ENC001911 |  |
0.600 | D09NNH |  |
0.356 | ||
| ENC005997 |  |
0.579 | D0SP3D |  |
0.345 | ||
| ENC005971 |  |
0.559 | D0B6CC |  |
0.339 | ||
| ENC005484 |  |
0.559 | D0J7XL |  |
0.329 | ||