NPs Basic Information
|
Name |
diaporthsin J
|
| Molecular Formula | C12H22O4 | |
| IUPAC Name* |
ethyl7,9-dihydroxydec-4-enoate
|
|
| SMILES |
CCOC(=O)CCC=CCC(O)CC(C)O
|
|
| InChI |
InChI=1S/C12H22O4/c1-3-16-12(15)8-6-4-5-7-11(14)9-10(2)13/h4-5,10-11,13-14H,3,6-9H2,1-2H3/b5-4+/t10-,11+/m1/s1
|
|
| InChIKey |
HOCORCGWAHXDEJ-ZJRFNNFUSA-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: | 230.3 | ALogp: | 1.4 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 0 |
| Heavy Atoms: | 16 | QED Weighted: | 0.494 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.443 | MDCK Permeability: | 0.00190985 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.281 |
| Human Intestinal Absorption (HIA): | 0.018 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.893 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.442 | Plasma Protein Binding (PPB): | 24.93% |
| Volume Distribution (VD): | 1.215 | Fu: | 59.54% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.091 | CYP1A2-substrate: | 0.171 |
| CYP2C19-inhibitor: | 0.059 | CYP2C19-substrate: | 0.551 |
| CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.72 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.119 |
| CYP3A4-inhibitor: | 0.028 | CYP3A4-substrate: | 0.245 |
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ADMET: Excretion
| Clearance (CL): | 11.575 | Half-life (T1/2): | 0.875 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.02 |
| Drug-inuced Liver Injury (DILI): | 0.01 | AMES Toxicity: | 0.019 |
| Rat Oral Acute Toxicity: | 0.003 | Maximum Recommended Daily Dose: | 0.388 |
| Skin Sensitization: | 0.827 | Carcinogencity: | 0.552 |
| Eye Corrosion: | 0.491 | Eye Irritation: | 0.915 |
| Respiratory Toxicity: | 0.041 |
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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 | ||
| ENC005381 |  |
0.766 | D0G2MW |  |
0.287 | ||
| ENC005377 |  |
0.745 | D0G2KD |  |
0.250 | ||
| ENC005374 |  |
0.667 | D0C6NM |  |
0.250 | ||
| ENC005376 |  |
0.632 | D0H2YX |  |
0.235 | ||
| ENC005375 |  |
0.593 | D0ZI4H |  |
0.232 | ||
| ENC005383 |  |
0.422 | D0N3NO |  |
0.232 | ||
| ENC001642 |  |
0.404 | D06FEA |  |
0.231 | ||
| ENC001015 |  |
0.385 | D09CIQ |  |
0.225 | ||
| ENC001045 |  |
0.380 | D00WUF |  |
0.224 | ||
| ENC002842 |  |
0.371 | D0U5CE |  |
0.224 | ||