NPs Basic Information
|
Name |
Alternariainol B
|
| Molecular Formula | C24H24O6 | |
| IUPAC Name* |
1-[[6-[(4-hydroxy-1,3-dihydro-2-benzofuran-1-yl)methyl]-3,5-dimethyl-1,4-dioxin-2-yl]methyl]-1,3-dihydro-2-benzofuran-4-ol
|
|
| SMILES |
CC1=C(CC2OCc3c(O)cccc32)OC(CC2OCc3c(O)cccc32)=C(C)O1
|
|
| InChI |
InChI=1S/C24H24O6/c1-13-21(9-23-15-5-3-7-19(25)17(15)11-27-23)30-22(14(2)29-13)10-24-16-6-4-8-20(26)18(16)12-28-24/h3-8,23-26H,9-12H2,1-2H3
|
|
| InChIKey |
ZZNZIYSJGOIMEJ-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: | 408.45 | ALogp: | 5.2 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.4 | Aromatic Rings: | 5 |
| Heavy Atoms: | 30 | QED Weighted: | 0.695 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.886 | MDCK Permeability: | 0.00001890 |
| Pgp-inhibitor: | 0.153 | Pgp-substrate: | 0.972 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.018 |
| 30% Bioavailability (F30%): | 0.667 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.034 | Plasma Protein Binding (PPB): | 84.61% |
| Volume Distribution (VD): | 1.052 | Fu: | 11.49% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.167 | CYP1A2-substrate: | 0.133 |
| CYP2C19-inhibitor: | 0.337 | CYP2C19-substrate: | 0.434 |
| CYP2C9-inhibitor: | 0.209 | CYP2C9-substrate: | 0.323 |
| CYP2D6-inhibitor: | 0.594 | CYP2D6-substrate: | 0.707 |
| CYP3A4-inhibitor: | 0.539 | CYP3A4-substrate: | 0.579 |
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ADMET: Excretion
| Clearance (CL): | 9.892 | Half-life (T1/2): | 0.809 |
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ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.11 |
| Drug-inuced Liver Injury (DILI): | 0.569 | AMES Toxicity: | 0.786 |
| Rat Oral Acute Toxicity: | 0.514 | Maximum Recommended Daily Dose: | 0.102 |
| Skin Sensitization: | 0.929 | Carcinogencity: | 0.053 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.467 |
| Respiratory Toxicity: | 0.231 |
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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 | ||
| ENC004565 |  |
0.720 | D0H6QU |  |
0.233 | ||
| ENC004566 |  |
0.703 | D00JRA |  |
0.231 | ||
| ENC004569 |  |
0.390 | D09OQV |  |
0.230 | ||
| ENC004303 |  |
0.310 | D06XZW |  |
0.229 | ||
| ENC005673 |  |
0.298 | D02TJS |  |
0.227 | ||
| ENC005674 |  |
0.298 | D0K0TC |  |
0.222 | ||
| ENC001944 |  |
0.287 | D02FCQ |  |
0.220 | ||
| ENC004820 |  |
0.283 | D0AZ8C |  |
0.219 | ||
| ENC004888 |  |
0.283 | D0R6BI |  |
0.218 | ||
| ENC000087 |  |
0.283 | D03DJL |  |
0.217 | ||