NPs Basic Information
|
Name |
4-deoxy-ε-pyrromycinone
|
| Molecular Formula | C19H21N3O2 | |
| IUPAC Name* |
3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
|
|
| SMILES |
C=CC(C)(C)c1[nH]c2ccccc2c1C=C1NC(=O)C(C)NC1=O
|
|
| InChI |
InChI=1S/C19H21N3O2/c1-5-19(3,4)16-13(12-8-6-7-9-14(12)21-16)10-15-18(24)20-11(2)17(23)22-15/h5-11,21H,1H2,2-4H3,(H,20,24)(H,22,23)/b15-10-
|
|
| InChIKey |
MYRPIYZIAHOECW-GDNBJRDFSA-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: | 323.4 | ALogp: | 2.6 |
| HBD: | 3 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.598 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.084 | MDCK Permeability: | 0.00001990 |
| Pgp-inhibitor: | 0.876 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.644 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.033 | Plasma Protein Binding (PPB): | 98.65% |
| Volume Distribution (VD): | 0.273 | Fu: | 1.42% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.296 | CYP1A2-substrate: | 0.907 |
| CYP2C19-inhibitor: | 0.349 | CYP2C19-substrate: | 0.065 |
| CYP2C9-inhibitor: | 0.614 | CYP2C9-substrate: | 0.882 |
| CYP2D6-inhibitor: | 0.666 | CYP2D6-substrate: | 0.648 |
| CYP3A4-inhibitor: | 0.768 | CYP3A4-substrate: | 0.693 |
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ADMET: Excretion
| Clearance (CL): | 2.996 | Half-life (T1/2): | 0.775 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.465 |
| Drug-inuced Liver Injury (DILI): | 0.976 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.907 | Maximum Recommended Daily Dose: | 0.03 |
| Skin Sensitization: | 0.103 | Carcinogencity: | 0.047 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.032 |
| Respiratory Toxicity: | 0.984 |
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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 | ||
| ENC001957 |  |
1.000 | D01PZD |  |
0.315 | ||
| ENC002895 |  |
0.800 | D0W7WC |  |
0.274 | ||
| ENC004926 |  |
0.741 | D0U7GK |  |
0.253 | ||
| ENC004927 |  |
0.723 | D05MQK |  |
0.250 | ||
| ENC002717 |  |
0.718 | D01WLC |  |
0.248 | ||
| ENC002459 |  |
0.691 | D03GET |  |
0.244 | ||
| ENC002630 |  |
0.667 | D0Y7RW |  |
0.242 | ||
| ENC006144 |  |
0.667 | D05EPM |  |
0.241 | ||
| ENC002925 |  |
0.655 | D0H5MB |  |
0.239 | ||
| ENC004932 |  |
0.655 | D0U7GP |  |
0.237 | ||