NPs Basic Information
|
Name |
diaporthsin I
|
| Molecular Formula | C11H20O4 | |
| IUPAC Name* |
methyl7,9-dihydroxydec-4-enoate
|
|
| SMILES |
COC(=O)CCC=CCC(O)CC(C)O
|
|
| InChI |
InChI=1S/C11H20O4/c1-9(12)8-10(13)6-4-3-5-7-11(14)15-2/h3-4,9-10,12-13H,5-8H2,1-2H3/b4-3+/t9-,10+/m1/s1
|
|
| InChIKey |
PYJTYSOSTBNTFG-OKWQPMOJSA-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: | 216.28 | ALogp: | 1.0 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 0 |
| Heavy Atoms: | 15 | QED Weighted: | 0.499 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.541 | MDCK Permeability: | 0.00230205 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.41 |
| Human Intestinal Absorption (HIA): | 0.096 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.961 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.427 | Plasma Protein Binding (PPB): | 15.49% |
| Volume Distribution (VD): | 1.078 | Fu: | 72.12% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.022 | CYP1A2-substrate: | 0.31 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.794 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.641 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.149 |
| CYP3A4-inhibitor: | 0.017 | CYP3A4-substrate: | 0.226 |
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ADMET: Excretion
| Clearance (CL): | 9.362 | Half-life (T1/2): | 0.89 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.057 |
| Drug-inuced Liver Injury (DILI): | 0.011 | AMES Toxicity: | 0.019 |
| Rat Oral Acute Toxicity: | 0.003 | Maximum Recommended Daily Dose: | 0.489 |
| Skin Sensitization: | 0.809 | Carcinogencity: | 0.661 |
| Eye Corrosion: | 0.396 | Eye Irritation: | 0.812 |
| 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 | ||
| ENC005382 |  |
0.766 | D03XTC |  |
0.289 | ||
| ENC005374 |  |
0.711 | D0OL6O |  |
0.269 | ||
| ENC005377 |  |
0.686 | D0ZI4H |  |
0.266 | ||
| ENC005376 |  |
0.667 | D0C6NM |  |
0.245 | ||
| ENC005375 |  |
0.596 | D00WUF |  |
0.236 | ||
| ENC001642 |  |
0.522 | D0QQ6Q |  |
0.232 | ||
| ENC001696 |  |
0.377 | D0U5CE |  |
0.232 | ||
| ENC002791 |  |
0.369 | D03LGG |  |
0.232 | ||
| ENC001659 |  |
0.367 | D09ANG |  |
0.226 | ||
| ENC005383 |  |
0.340 | D0H2YX |  |
0.218 | ||