NPs Basic Information
|
Name |
Asperolide A
|
| Molecular Formula | C16H16O5 | |
| IUPAC Name* |
(1S,9R,12S,15R,16R)-15-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,13-triene-4,11-dione
|
|
| SMILES |
C[C@]12C=C[C@H]([C@]3([C@H]1[C@@H](C=C4C3=CC(=O)OC4)OC2=O)C)O
|
|
| InChI |
InChI=1S/C16H16O5/c1-15-4-3-11(17)16(2)9-6-12(18)20-7-8(9)5-10(13(15)16)21-14(15)19/h3-6,10-11,13,17H,7H2,1-2H3/t10-,11-,13+,15+,16+/m1/s1
|
|
| InChIKey |
JYBNWLHGCZDZAC-VWHJJCLCSA-N
|
|
| Synonyms |
Asperolide A; CHEMBL2011691
|
|
| CAS | NA | |
| PubChem CID | 57331840 | |
| ChEMBL ID | CHEMBL2011691 |
*Note: the IUPAC Name was collected from PubChem.
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: | 288.29 | ALogp: | 0.3 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 4 |
| Heavy Atoms: | 21 | QED Weighted: | 0.537 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.364 | MDCK Permeability: | 0.00002410 |
| Pgp-inhibitor: | 0.26 | Pgp-substrate: | 0.69 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.999 |
| 30% Bioavailability (F30%): | 0.209 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.869 | Plasma Protein Binding (PPB): | 55.23% |
| Volume Distribution (VD): | 0.946 | Fu: | 54.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.023 | CYP1A2-substrate: | 0.314 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.349 |
| CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.056 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.028 |
| CYP3A4-inhibitor: | 0.445 | CYP3A4-substrate: | 0.626 |
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ADMET: Excretion
| Clearance (CL): | 4.105 | Half-life (T1/2): | 0.782 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.116 |
| Drug-inuced Liver Injury (DILI): | 0.362 | AMES Toxicity: | 0.237 |
| Rat Oral Acute Toxicity: | 0.802 | Maximum Recommended Daily Dose: | 0.092 |
| Skin Sensitization: | 0.88 | Carcinogencity: | 0.671 |
| Eye Corrosion: | 0.786 | Eye Irritation: | 0.722 |
| Respiratory Toxicity: | 0.938 |
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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 | ||
| ENC000924 |  |
0.608 | D0D2VS |  |
0.266 | ||
| ENC002903 |  |
0.589 | D0G6AB |  |
0.263 | ||
| ENC002851 |  |
0.560 | D0C7JF |  |
0.250 | ||
| ENC005203 |  |
0.541 | D0K7LU |  |
0.244 | ||
| ENC002394 |  |
0.541 | D0IL7L |  |
0.229 | ||
| ENC001928 |  |
0.541 | D0I5DS |  |
0.224 | ||
| ENC003795 |  |
0.333 | D02JNM |  |
0.217 | ||
| ENC003323 |  |
0.326 | D06AEO |  |
0.217 | ||
| ENC004027 |  |
0.310 | D0D1SG |  |
0.217 | ||
| ENC005049 |  |
0.295 | D09WYX |  |
0.217 | ||