NPs Basic Information
|
Name |
aspergillusol
|
| Molecular Formula | C14H14O4 | |
| IUPAC Name* |
6-(1-hydroxy-2-phenylethyl)-4-methoxypyran-2-one
|
|
| SMILES |
COc1cc(C(O)Cc2ccccc2)oc(=O)c1
|
|
| InChI |
InChI=1S/C14H14O4/c1-17-11-8-13(18-14(16)9-11)12(15)7-10-5-3-2-4-6-10/h2-6,8-9,12,15H,7H2,1H3/t12-/m0/s1
|
|
| InChIKey |
VIRRKTGDXDKRKV-LBPRGKRZSA-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: | 246.26 | ALogp: | 1.9 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 59.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.9 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.844 | MDCK Permeability: | 0.00001700 |
| Pgp-inhibitor: | 0.37 | Pgp-substrate: | 0.966 |
| Human Intestinal Absorption (HIA): | 0.041 | 20% Bioavailability (F20%): | 0.983 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.285 | Plasma Protein Binding (PPB): | 91.20% |
| Volume Distribution (VD): | 0.794 | Fu: | 4.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.663 | CYP1A2-substrate: | 0.923 |
| CYP2C19-inhibitor: | 0.634 | CYP2C19-substrate: | 0.243 |
| CYP2C9-inhibitor: | 0.319 | CYP2C9-substrate: | 0.792 |
| CYP2D6-inhibitor: | 0.037 | CYP2D6-substrate: | 0.861 |
| CYP3A4-inhibitor: | 0.038 | CYP3A4-substrate: | 0.626 |
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ADMET: Excretion
| Clearance (CL): | 11.556 | Half-life (T1/2): | 0.724 |
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ADMET: Toxicity
| hERG Blockers: | 0.105 | Human Hepatotoxicity (H-HT): | 0.389 |
| Drug-inuced Liver Injury (DILI): | 0.357 | AMES Toxicity: | 0.042 |
| Rat Oral Acute Toxicity: | 0.079 | Maximum Recommended Daily Dose: | 0.599 |
| Skin Sensitization: | 0.273 | Carcinogencity: | 0.28 |
| Eye Corrosion: | 0.021 | Eye Irritation: | 0.772 |
| Respiratory Toxicity: | 0.055 |
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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 | ||
| ENC006022 |  |
0.508 | D0T3LF |  |
0.386 | ||
| ENC006023 |  |
0.484 | D05BMG |  |
0.386 | ||
| ENC005564 |  |
0.484 | D0R1CR |  |
0.377 | ||
| ENC005860 |  |
0.469 | D0P6UB |  |
0.367 | ||
| ENC003693 |  |
0.462 | D0H6TP |  |
0.357 | ||
| ENC002737 |  |
0.443 | D05OIS |  |
0.345 | ||
| ENC001442 |  |
0.442 | D0A8XN |  |
0.341 | ||
| ENC003336 |  |
0.437 | D0I2VK |  |
0.333 | ||
| ENC002836 |  |
0.432 | D03XYW |  |
0.325 | ||
| ENC005859 |  |
0.424 | D0S2UG |  |
0.324 | ||