NPs Basic Information
|
Name |
diaportone A
|
| Molecular Formula | C15H22O5 | |
| IUPAC Name* |
[6-(3-hydroxy-2,4-dimethyl-5-oxooxolan-2-yl)-3-methylhexa-3,5-dien-2-yl]acetate
|
|
| SMILES |
CC(=O)OC(C)C(C)=CC=CC1(C)OC(=O)C(C)C1O
|
|
| InChI |
InChI=1S/C15H22O5/c1-9(11(3)19-12(4)16)7-6-8-15(5)13(17)10(2)14(18)20-15/h6-8,10-11,13,17H,1-5H3/b8-6+,9-7+/t10-,11+,13-,15-/m1/s1
|
|
| InChIKey |
ZFKIAJAELYGGOP-DYKMOQBOSA-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: | 282.34 | ALogp: | 1.8 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.633 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.608 | MDCK Permeability: | 0.00002510 |
| Pgp-inhibitor: | 0.928 | Pgp-substrate: | 0.048 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.904 |
| 30% Bioavailability (F30%): | 0.965 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.977 | Plasma Protein Binding (PPB): | 50.02% |
| Volume Distribution (VD): | 0.85 | Fu: | 53.25% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.023 | CYP1A2-substrate: | 0.112 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.807 |
| CYP2C9-inhibitor: | 0.011 | CYP2C9-substrate: | 0.084 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.139 |
| CYP3A4-inhibitor: | 0.088 | CYP3A4-substrate: | 0.394 |
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ADMET: Excretion
| Clearance (CL): | 5.433 | Half-life (T1/2): | 0.699 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.851 |
| Drug-inuced Liver Injury (DILI): | 0.497 | AMES Toxicity: | 0.123 |
| Rat Oral Acute Toxicity: | 0.337 | Maximum Recommended Daily Dose: | 0.433 |
| Skin Sensitization: | 0.753 | Carcinogencity: | 0.773 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.019 |
| Respiratory Toxicity: | 0.703 |
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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 | ||
| ENC004902 |  |
0.684 | D04MWJ |  |
0.234 | ||
| ENC001853 |  |
0.286 | D0ZK8H |  |
0.220 | ||
| ENC001877 |  |
0.278 | D0G3PI |  |
0.220 | ||
| ENC001871 |  |
0.278 | D02DGU |  |
0.220 | ||
| ENC004533 |  |
0.274 | D00DKK |  |
0.220 | ||
| ENC003629 |  |
0.270 | D0S7WX |  |
0.198 | ||
| ENC004128 |  |
0.265 | D0Q6DX |  |
0.197 | ||
| ENC004127 |  |
0.265 | D0E9KA |  |
0.196 | ||
| ENC005575 |  |
0.262 | D05QDC |  |
0.196 | ||
| ENC001743 |  |
0.257 | D0G7KJ |  |
0.189 | ||