NPs Basic Information
|
Name |
Alternariainol A
|
| Molecular Formula | C12H14O3 | |
| IUPAC Name* |
1-(3-hydroxybut-1-enyl)-1,3-dihydro-2-benzofuran-4-ol
|
|
| SMILES |
CC(O)C=CC1OCc2c(O)cccc21
|
|
| InChI |
InChI=1S/C12H14O3/c1-8(13)5-6-12-9-3-2-4-11(14)10(9)7-15-12/h2-6,8,12-14H,7H2,1H3/b6-5+
|
|
| InChIKey |
UICMCLIBKYRCIQ-AATRIKPKSA-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: | 206.24 | ALogp: | 1.9 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.731 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.56 | MDCK Permeability: | 0.00001820 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.726 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.973 | Plasma Protein Binding (PPB): | 63.63% |
| Volume Distribution (VD): | 1.724 | Fu: | 35.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.267 | CYP1A2-substrate: | 0.719 |
| CYP2C19-inhibitor: | 0.126 | CYP2C19-substrate: | 0.781 |
| CYP2C9-inhibitor: | 0.073 | CYP2C9-substrate: | 0.826 |
| CYP2D6-inhibitor: | 0.064 | CYP2D6-substrate: | 0.703 |
| CYP3A4-inhibitor: | 0.042 | CYP3A4-substrate: | 0.301 |
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ADMET: Excretion
| Clearance (CL): | 6.64 | Half-life (T1/2): | 0.846 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.016 |
| Drug-inuced Liver Injury (DILI): | 0.119 | AMES Toxicity: | 0.613 |
| Rat Oral Acute Toxicity: | 0.817 | Maximum Recommended Daily Dose: | 0.02 |
| Skin Sensitization: | 0.265 | Carcinogencity: | 0.079 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.437 |
| Respiratory Toxicity: | 0.109 |
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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 | ||
| ENC004303 |  |
0.426 | D04EYC |  |
0.276 | ||
| ENC005533 |  |
0.404 | D0O6IU |  |
0.250 | ||
| ENC002190 |  |
0.354 | D0A3HB |  |
0.246 | ||
| ENC002244 |  |
0.352 | D06GIP |  |
0.246 | ||
| ENC005355 |  |
0.349 | D0I8FI |  |
0.242 | ||
| ENC005354 |  |
0.349 | D04PHC |  |
0.242 | ||
| ENC001866 |  |
0.349 | D02XSA |  |
0.236 | ||
| ENC005091 |  |
0.344 | D07MOX |  |
0.233 | ||
| ENC005504 |  |
0.339 | D07HBX |  |
0.232 | ||
| ENC002629 |  |
0.333 | D08HUC |  |
0.225 | ||