NPs Basic Information
|
Name |
diaporthsin E
|
| Molecular Formula | C12H22O5 | |
| IUPAC Name* |
2-hydroxyethyl7,9-dihydroxydec-4-enoate
|
|
| SMILES |
CC(O)CC(O)CC=CCCC(=O)OCCO
|
|
| InChI |
InChI=1S/C12H22O5/c1-10(14)9-11(15)5-3-2-4-6-12(16)17-8-7-13/h2-3,10-11,13-15H,4-9H2,1H3/b3-2+/t10-,11+/m1/s1
|
|
| InChIKey |
FBJWIYKRUNBNGH-NTYHVHHESA-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: | 246.3 | ALogp: | 0.4 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 17 | QED Weighted: | 0.413 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.896 | MDCK Permeability: | 0.00344540 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.372 |
| Human Intestinal Absorption (HIA): | 0.543 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.953 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.375 | Plasma Protein Binding (PPB): | 16.21% |
| Volume Distribution (VD): | 0.88 | Fu: | 71.11% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.016 | CYP1A2-substrate: | 0.097 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.254 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.425 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.074 |
| CYP3A4-inhibitor: | 0.015 | CYP3A4-substrate: | 0.156 |
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ADMET: Excretion
| Clearance (CL): | 6.513 | Half-life (T1/2): | 0.915 |
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ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.027 |
| Drug-inuced Liver Injury (DILI): | 0.006 | AMES Toxicity: | 0.029 |
| Rat Oral Acute Toxicity: | 0.002 | Maximum Recommended Daily Dose: | 0.238 |
| Skin Sensitization: | 0.764 | Carcinogencity: | 0.182 |
| Eye Corrosion: | 0.114 | Eye Irritation: | 0.771 |
| Respiratory Toxicity: | 0.038 |
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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 |  |
0.745 | D0C6NM |  |
0.255 | ||
| ENC005381 |  |
0.686 | D0AY9Q |  |
0.239 | ||
| ENC005374 |  |
0.660 | D06FEA |  |
0.237 | ||
| ENC005375 |  |
0.618 | D05LQX |  |
0.233 | ||
| ENC005376 |  |
0.600 | D0O1PH |  |
0.231 | ||
| ENC005383 |  |
0.396 | D0N3NO |  |
0.224 | ||
| ENC002791 |  |
0.357 | D0G2MW |  |
0.223 | ||
| ENC001642 |  |
0.333 | D0H2YX |  |
0.217 | ||
| ENC004978 |  |
0.324 | D09CZA |  |
0.214 | ||
| ENC001930 |  |
0.321 | D0ZI4H |  |
0.214 | ||