NPs Basic Information
|
Name |
Epicoccarine B
|
| Molecular Formula | C23H31NO5 | |
| IUPAC Name* |
(3E,5S)-5-[(S)-hydroxy-(4-hydroxyphenyl)methyl]-3-[(E,2S,4R)-1-hydroxy-2,4,6-trimethylnon-6-enylidene]pyrrolidine-2,4-dione
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|
| SMILES |
CC/C=C(\C)/C[C@H](C)C[C@H](C)/C(=C\1/C(=O)[C@@H](NC1=O)[C@H](C2=CC=C(C=C2)O)O)/O
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| InChI |
InChI=1S/C23H31NO5/c1-5-6-13(2)11-14(3)12-15(4)20(26)18-22(28)19(24-23(18)29)21(27)16-7-9-17(25)10-8-16/h6-10,14-15,19,21,25-27H,5,11-12H2,1-4H3,(H,24,29)/b13-6+,20-18+/t14-,15-,19-,21-/m0/s1
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| InChIKey |
CRZCNQJDEBVYEU-DEWQWJSZSA-N
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|
| Synonyms |
Epicoccarine B
|
|
| CAS | NA | |
| PubChem CID | 102325298 | |
| 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: | 401.5 | ALogp: | 4.4 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 29 | QED Weighted: | 0.223 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.959 | MDCK Permeability: | 0.00000712 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.067 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.03 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.038 | Plasma Protein Binding (PPB): | 99.59% |
| Volume Distribution (VD): | 0.165 | Fu: | 0.79% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.285 | CYP1A2-substrate: | 0.657 |
| CYP2C19-inhibitor: | 0.413 | CYP2C19-substrate: | 0.147 |
| CYP2C9-inhibitor: | 0.9 | CYP2C9-substrate: | 0.958 |
| CYP2D6-inhibitor: | 0.942 | CYP2D6-substrate: | 0.513 |
| CYP3A4-inhibitor: | 0.52 | CYP3A4-substrate: | 0.521 |
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ADMET: Excretion
| Clearance (CL): | 2.879 | Half-life (T1/2): | 0.486 |
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ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.195 |
| Drug-inuced Liver Injury (DILI): | 0.933 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.388 | Maximum Recommended Daily Dose: | 0.844 |
| Skin Sensitization: | 0.18 | Carcinogencity: | 0.044 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.049 |
| Respiratory Toxicity: | 0.646 |
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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 | ||
| ENC006123 |  |
0.337 | D0Z1WA |  |
0.286 | ||
| ENC005246 |  |
0.327 | D0X9ZC |  |
0.281 | ||
| ENC002604 |  |
0.327 | D00LFB |  |
0.280 | ||
| ENC003476 |  |
0.302 | D0YX4S |  |
0.277 | ||
| ENC003004 |  |
0.302 | D0F6EO |  |
0.272 | ||
| ENC004958 |  |
0.302 | D0R1QE |  |
0.269 | ||
| ENC004092 |  |
0.296 | D0JE2E |  |
0.267 | ||
| ENC005814 |  |
0.294 | D03CEF |  |
0.267 | ||
| ENC005813 |  |
0.294 | D0Q9ON |  |
0.265 | ||
| ENC001493 |  |
0.286 | D03KIA |  |
0.265 | ||