NPs Basic Information
|
Name |
Diaportholide A
|
| Molecular Formula | C10H12O4 | |
| IUPAC Name* |
6-(3,4-dihydroxypent-1-enyl)pyran-2-one
|
|
| SMILES |
CC(O)C(O)C=Cc1cccc(=O)o1
|
|
| InChI |
InChI=1S/C10H12O4/c1-7(11)9(12)6-5-8-3-2-4-10(13)14-8/h2-7,9,11-12H,1H3/b6-5+/t7-,9-/m0/s1
|
|
| InChIKey |
HAMNKHJHOZJTEE-PCAUVNBSSA-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: | 196.2 | ALogp: | 0.4 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 70.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.749 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.915 | MDCK Permeability: | 0.00001990 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.638 |
| Human Intestinal Absorption (HIA): | 0.341 | 20% Bioavailability (F20%): | 0.031 |
| 30% Bioavailability (F30%): | 0.919 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.562 | Plasma Protein Binding (PPB): | 69.27% |
| Volume Distribution (VD): | 0.761 | Fu: | 37.23% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.044 | CYP1A2-substrate: | 0.293 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.106 |
| CYP2C9-inhibitor: | 0.01 | CYP2C9-substrate: | 0.395 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.638 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.203 |
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ADMET: Excretion
| Clearance (CL): | 8.145 | Half-life (T1/2): | 0.779 |
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ADMET: Toxicity
| hERG Blockers: | 0.054 | Human Hepatotoxicity (H-HT): | 0.362 |
| Drug-inuced Liver Injury (DILI): | 0.32 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.303 | Maximum Recommended Daily Dose: | 0.053 |
| Skin Sensitization: | 0.213 | Carcinogencity: | 0.798 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.181 |
| Respiratory Toxicity: | 0.032 |
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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 | ||
| ENC003478 |  |
0.583 | D04EYC |  |
0.296 | ||
| ENC005354 |  |
0.500 | D0O6IU |  |
0.246 | ||
| ENC001866 |  |
0.473 | D0A3HB |  |
0.241 | ||
| ENC005355 |  |
0.473 | D02XSA |  |
0.232 | ||
| ENC005531 |  |
0.368 | D06REO |  |
0.228 | ||
| ENC005352 |  |
0.359 | D0LG8E |  |
0.224 | ||
| ENC004213 |  |
0.343 | D00HHS |  |
0.224 | ||
| ENC002190 |  |
0.333 | D0I8FI |  |
0.219 | ||
| ENC004301 |  |
0.328 | D0V9EN |  |
0.217 | ||
| ENC004318 |  |
0.326 | D01ZJK |  |
0.211 | ||