NPs Basic Information
|
Name |
Diaporone A
|
| Molecular Formula | C18H22O3 | |
| IUPAC Name* |
(3S)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-8-hydroxy-3,4-dihydroisochromen-1-one
|
|
| SMILES |
CC[C@H](C)/C=C(\C)/C=C/[C@@H]1CC2=C(C(=CC=C2)O)C(=O)O1
|
|
| InChI |
InChI=1S/C18H22O3/c1-4-12(2)10-13(3)8-9-15-11-14-6-5-7-16(19)17(14)18(20)21-15/h5-10,12,15,19H,4,11H2,1-3H3/b9-8+,13-10+/t12-,15+/m0/s1
|
|
| InChIKey |
IMZOZXSIXWLYOO-LZCOYCGPSA-N
|
|
| Synonyms |
Diaporone A
|
|
| CAS | NA | |
| PubChem CID | 145720745 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 286.4 | ALogp: | 5.5 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.647 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.668 | MDCK Permeability: | 0.00002320 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.013 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.039 |
| 30% Bioavailability (F30%): | 0.87 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.125 | Plasma Protein Binding (PPB): | 97.46% |
| Volume Distribution (VD): | 0.512 | Fu: | 2.84% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.948 | CYP1A2-substrate: | 0.895 |
| CYP2C19-inhibitor: | 0.948 | CYP2C19-substrate: | 0.233 |
| CYP2C9-inhibitor: | 0.835 | CYP2C9-substrate: | 0.971 |
| CYP2D6-inhibitor: | 0.918 | CYP2D6-substrate: | 0.887 |
| CYP3A4-inhibitor: | 0.882 | CYP3A4-substrate: | 0.234 |
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ADMET: Excretion
| Clearance (CL): | 11.587 | Half-life (T1/2): | 0.36 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.691 |
| Drug-inuced Liver Injury (DILI): | 0.822 | AMES Toxicity: | 0.418 |
| Rat Oral Acute Toxicity: | 0.076 | Maximum Recommended Daily Dose: | 0.948 |
| Skin Sensitization: | 0.929 | Carcinogencity: | 0.885 |
| Eye Corrosion: | 0.155 | Eye Irritation: | 0.97 |
| Respiratory Toxicity: | 0.901 |
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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 | ||
| ENC005091 |  |
0.500 | D0L1WV |  |
0.259 | ||
| ENC000856 |  |
0.492 | D0H6QU |  |
0.237 | ||
| ENC000584 |  |
0.492 | D0Z1WA |  |
0.237 | ||
| ENC002082 |  |
0.492 | D0O6GC |  |
0.236 | ||
| ENC002572 |  |
0.459 | D09OQV |  |
0.232 | ||
| ENC002573 |  |
0.459 | D09SSC |  |
0.232 | ||
| ENC004829 |  |
0.456 | D0K4MH |  |
0.232 | ||
| ENC003945 |  |
0.456 | D06REO |  |
0.232 | ||
| ENC004210 |  |
0.421 | D0W9ZF |  |
0.231 | ||
| ENC005533 |  |
0.391 | D05AHE |  |
0.229 | ||