NPs Basic Information
|
Name |
asperpyrone
|
| Molecular Formula | C14H10O7 | |
| IUPAC Name* |
2-(2-carboxy-3-hydroxyphenyl)-5-methyl-6-oxopyran-3-carboxylicacid
|
|
| SMILES |
Cc1cc(C(=O)O)c(-c2cccc(O)c2C(=O)O)oc1=O
|
|
| InChI |
InChI=1S/C14H10O7/c1-6-5-8(12(16)17)11(21-14(6)20)7-3-2-4-9(15)10(7)13(18)19/h2-5,15H,1H3,(H,16,17)(H,18,19)
|
|
| InChIKey |
BRURYVZJSBEMPL-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: | 290.23 | ALogp: | 1.7 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 125.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.791 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.845 | MDCK Permeability: | 0.00000810 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.08 |
| Human Intestinal Absorption (HIA): | 0.024 | 20% Bioavailability (F20%): | 0.074 |
| 30% Bioavailability (F30%): | 0.97 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.053 | Plasma Protein Binding (PPB): | 87.62% |
| Volume Distribution (VD): | 0.465 | Fu: | 7.19% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.082 | CYP1A2-substrate: | 0.052 |
| CYP2C19-inhibitor: | 0.044 | CYP2C19-substrate: | 0.034 |
| CYP2C9-inhibitor: | 0.214 | CYP2C9-substrate: | 0.047 |
| CYP2D6-inhibitor: | 0.029 | CYP2D6-substrate: | 0.067 |
| CYP3A4-inhibitor: | 0.05 | CYP3A4-substrate: | 0.02 |
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ADMET: Excretion
| Clearance (CL): | 0.868 | Half-life (T1/2): | 0.896 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.904 |
| Drug-inuced Liver Injury (DILI): | 0.994 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.002 |
| Skin Sensitization: | 0.341 | Carcinogencity: | 0.031 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.41 |
| Respiratory Toxicity: | 0.459 |
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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 | ||
| ENC002472 |  |
0.481 | D00KRE |  |
0.349 | ||
| ENC002362 |  |
0.474 | D07HBX |  |
0.339 | ||
| ENC004765 |  |
0.474 | D0H2ZW |  |
0.315 | ||
| ENC004131 |  |
0.444 | D0Y0JH |  |
0.313 | ||
| ENC000390 |  |
0.441 | D08LFZ |  |
0.313 | ||
| ENC005347 |  |
0.423 | D01WJL |  |
0.308 | ||
| ENC003644 |  |
0.410 | D0C4YC |  |
0.308 | ||
| ENC005677 |  |
0.402 | D0G5UB |  |
0.303 | ||
| ENC002148 |  |
0.381 | D0N1FS |  |
0.303 | ||
| ENC005416 |  |
0.379 | D0GY5Z |  |
0.300 | ||