NPs Basic Information
|
Name |
Aspergillol B
|
| Molecular Formula | C16H16O4 | |
| IUPAC Name* |
2-(4-hydroxyphenyl)ethyl2-(4-hydroxyphenyl)acetate
|
|
| SMILES |
O=C(Cc1ccc(O)cc1)OCCc1ccc(O)cc1
|
|
| InChI |
InChI=1S/C16H16O4/c17-14-5-1-12(2-6-14)9-10-20-16(19)11-13-3-7-15(18)8-4-13/h1-8,17-18H,9-11H2
|
|
| InChIKey |
NOVMMJPPPKMRRL-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: | 272.3 | ALogp: | 2.4 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.82 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.682 | MDCK Permeability: | 0.00001980 |
| Pgp-inhibitor: | 0.014 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.052 | 20% Bioavailability (F20%): | 0.979 |
| 30% Bioavailability (F30%): | 0.958 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.042 | Plasma Protein Binding (PPB): | 93.08% |
| Volume Distribution (VD): | 0.547 | Fu: | 8.03% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.968 | CYP1A2-substrate: | 0.088 |
| CYP2C19-inhibitor: | 0.968 | CYP2C19-substrate: | 0.067 |
| CYP2C9-inhibitor: | 0.899 | CYP2C9-substrate: | 0.91 |
| CYP2D6-inhibitor: | 0.897 | CYP2D6-substrate: | 0.797 |
| CYP3A4-inhibitor: | 0.831 | CYP3A4-substrate: | 0.426 |
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ADMET: Excretion
| Clearance (CL): | 18.943 | Half-life (T1/2): | 0.936 |
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ADMET: Toxicity
| hERG Blockers: | 0.15 | Human Hepatotoxicity (H-HT): | 0.059 |
| Drug-inuced Liver Injury (DILI): | 0.197 | AMES Toxicity: | 0.374 |
| Rat Oral Acute Toxicity: | 0.411 | Maximum Recommended Daily Dose: | 0.022 |
| Skin Sensitization: | 0.871 | Carcinogencity: | 0.436 |
| Eye Corrosion: | 0.019 | Eye Irritation: | 0.925 |
| Respiratory Toxicity: | 0.029 |
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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 | ||
| ENC002602 |  |
1.000 | D00LFB |  |
0.506 | ||
| ENC001422 |  |
0.500 | D0Y2NE |  |
0.449 | ||
| ENC005812 |  |
0.485 | D0J7RK |  |
0.417 | ||
| ENC005811 |  |
0.485 | D09ZQN |  |
0.413 | ||
| ENC001400 |  |
0.455 | D03UOT |  |
0.386 | ||
| ENC005413 |  |
0.452 | D06KYN |  |
0.371 | ||
| ENC004860 |  |
0.452 | D0Y7EM |  |
0.355 | ||
| ENC005412 |  |
0.451 | D01CRB |  |
0.353 | ||
| ENC002571 |  |
0.449 | D0H6TP |  |
0.347 | ||
| ENC004415 |  |
0.438 | D0B3QM |  |
0.343 | ||