NPs Basic Information
|
Name |
Alternariainol F
|
| Molecular Formula | C13H14O5 | |
| IUPAC Name* |
2-acetyl-7-hydroxy-8-(methoxymethyl)-2,3-dihydrochromen-4-one
|
|
| SMILES |
COCc1c(O)ccc2c1OC(C(C)=O)CC2=O
|
|
| InChI |
InChI=1S/C13H14O5/c1-7(14)12-5-11(16)8-3-4-10(15)9(6-17-2)13(8)18-12/h3-4,12,15H,5-6H2,1-2H3
|
|
| InChIKey |
OWWDUPVDBBQEFE-UHFFFAOYSA-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: | 250.25 | ALogp: | 1.5 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.888 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.837 | MDCK Permeability: | 0.00000953 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.085 |
| Human Intestinal Absorption (HIA): | 0.038 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.967 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.047 | Plasma Protein Binding (PPB): | 64.57% |
| Volume Distribution (VD): | 1.027 | Fu: | 46.57% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.72 | CYP1A2-substrate: | 0.934 |
| CYP2C19-inhibitor: | 0.033 | CYP2C19-substrate: | 0.311 |
| CYP2C9-inhibitor: | 0.066 | CYP2C9-substrate: | 0.398 |
| CYP2D6-inhibitor: | 0.022 | CYP2D6-substrate: | 0.327 |
| CYP3A4-inhibitor: | 0.019 | CYP3A4-substrate: | 0.256 |
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ADMET: Excretion
| Clearance (CL): | 4.047 | Half-life (T1/2): | 0.851 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.606 |
| Drug-inuced Liver Injury (DILI): | 0.824 | AMES Toxicity: | 0.774 |
| Rat Oral Acute Toxicity: | 0.284 | Maximum Recommended Daily Dose: | 0.076 |
| Skin Sensitization: | 0.484 | Carcinogencity: | 0.629 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.071 |
| Respiratory Toxicity: | 0.417 |
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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 | ||
| ENC004508 |  |
0.500 | D07MGA |  |
0.264 | ||
| ENC005941 |  |
0.397 | D0U0OT |  |
0.254 | ||
| ENC004808 |  |
0.353 | D04JHN |  |
0.253 | ||
| ENC005940 |  |
0.353 | D0F7CS |  |
0.248 | ||
| ENC003237 |  |
0.347 | D02NSF |  |
0.247 | ||
| ENC002309 |  |
0.338 | D03SKD |  |
0.239 | ||
| ENC006045 |  |
0.333 | D07JGT |  |
0.234 | ||
| ENC004980 |  |
0.329 | D0Y6KO |  |
0.234 | ||
| ENC005190 |  |
0.329 | D0X3FX |  |
0.232 | ||
| ENC005781 |  |
0.324 | D0X5KF |  |
0.231 | ||