NPs Basic Information
|
Name |
aspergilol E
|
| Molecular Formula | C14H12O5 | |
| IUPAC Name* |
4,7-dimethyldibenzo-p-dioxin-1,2,9-triol
|
|
| SMILES |
Cc1cc(O)c2c(c1)Oc1c(C)cc(O)c(O)c1O2
|
|
| InChI |
InChI=1S/C14H12O5/c1-6-3-9(16)13-10(4-6)18-12-7(2)5-8(15)11(17)14(12)19-13/h3-5,15-17H,1-2H3
|
|
| InChIKey |
SLUOGPAEXYFDPK-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: | 260.25 | ALogp: | 3.3 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.531 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.069 | MDCK Permeability: | 0.00001800 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.041 | 20% Bioavailability (F20%): | 0.05 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.022 | Plasma Protein Binding (PPB): | 98.96% |
| Volume Distribution (VD): | 0.51 | Fu: | 2.25% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.945 | CYP1A2-substrate: | 0.685 |
| CYP2C19-inhibitor: | 0.212 | CYP2C19-substrate: | 0.083 |
| CYP2C9-inhibitor: | 0.494 | CYP2C9-substrate: | 0.483 |
| CYP2D6-inhibitor: | 0.089 | CYP2D6-substrate: | 0.465 |
| CYP3A4-inhibitor: | 0.14 | CYP3A4-substrate: | 0.317 |
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ADMET: Excretion
| Clearance (CL): | 8.858 | Half-life (T1/2): | 0.76 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.034 |
| Drug-inuced Liver Injury (DILI): | 0.294 | AMES Toxicity: | 0.056 |
| Rat Oral Acute Toxicity: | 0.993 | Maximum Recommended Daily Dose: | 0.942 |
| Skin Sensitization: | 0.961 | Carcinogencity: | 0.593 |
| Eye Corrosion: | 0.081 | Eye Irritation: | 0.946 |
| Respiratory Toxicity: | 0.882 |
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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 | ||
| ENC003313 |  |
0.603 | D0K8KX |  |
0.287 | ||
| ENC002595 |  |
0.493 | D07MGA |  |
0.284 | ||
| ENC002676 |  |
0.474 | D04AIT |  |
0.279 | ||
| ENC002703 |  |
0.462 | D0FA2O |  |
0.269 | ||
| ENC003314 |  |
0.456 | D06GCK |  |
0.247 | ||
| ENC002590 |  |
0.446 | D0Y7PG |  |
0.247 | ||
| ENC002677 |  |
0.443 | D07EXH |  |
0.246 | ||
| ENC005122 |  |
0.432 | D0U3YB |  |
0.231 | ||
| ENC004733 |  |
0.432 | D06GIP |  |
0.227 | ||
| ENC000827 |  |
0.431 | D02FCQ |  |
0.222 | ||