NPs Basic Information
|
Name |
diaporthsin A
|
| Molecular Formula | C10H16O3 | |
| IUPAC Name* |
4-hydroxy-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one
|
|
| SMILES |
CC1CC(O)CC=CCCC(=O)O1
|
|
| InChI |
InChI=1S/C10H16O3/c1-8-7-9(11)5-3-2-4-6-10(12)13-8/h2-3,8-9,11H,4-7H2,1H3/b3-2+/t8-,9+/m1/s1
|
|
| InChIKey |
OZVQGKLKHXNYBY-ALCGYSGWSA-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: | 184.23 | ALogp: | 1.4 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.462 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.449 | MDCK Permeability: | 0.00081790 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.013 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.94 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.789 | Plasma Protein Binding (PPB): | 37.33% |
| Volume Distribution (VD): | 1.354 | Fu: | 55.60% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.091 | CYP1A2-substrate: | 0.102 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.326 |
| CYP2C9-inhibitor: | 0.007 | CYP2C9-substrate: | 0.819 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.173 |
| CYP3A4-inhibitor: | 0.065 | CYP3A4-substrate: | 0.21 |
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ADMET: Excretion
| Clearance (CL): | 13.25 | Half-life (T1/2): | 0.848 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.06 |
| Drug-inuced Liver Injury (DILI): | 0.028 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.007 | Maximum Recommended Daily Dose: | 0.712 |
| Skin Sensitization: | 0.945 | Carcinogencity: | 0.929 |
| Eye Corrosion: | 0.932 | Eye Irritation: | 0.921 |
| Respiratory Toxicity: | 0.059 |
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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 | ||
| ENC004081 |  |
0.592 | D0K0EK |  |
0.203 | ||
| ENC004080 |  |
0.592 | D0Z8AA |  |
0.200 | ||
| ENC003241 |  |
0.404 | D04JHN |  |
0.200 | ||
| ENC000456 |  |
0.381 | D06WTZ |  |
0.196 | ||
| ENC000238 |  |
0.375 | D02NSF |  |
0.195 | ||
| ENC003475 |  |
0.344 | D0H0ND |  |
0.192 | ||
| ENC002189 |  |
0.333 | D03SKD |  |
0.188 | ||
| ENC002040 |  |
0.333 | D0R9VR |  |
0.185 | ||
| ENC003836 |  |
0.328 | D0D2TN |  |
0.185 | ||
| ENC002701 |  |
0.324 | D0CZ1Q |  |
0.185 | ||