NPs Basic Information
|
Name |
Botryopyrone
|
| Molecular Formula | C10H12O5 | |
| IUPAC Name* |
3-(4-methoxy-6-oxopyran-2-yl)butanoicacid
|
|
| SMILES |
COc1cc(C(C)CC(=O)O)oc(=O)c1
|
|
| InChI |
InChI=1S/C10H12O5/c1-6(3-9(11)12)8-4-7(14-2)5-10(13)15-8/h4-6H,3H2,1-2H3,(H,11,12)/t6-/m1/s1
|
|
| InChIKey |
GXBVESSBUINHIO-ZCFIWIBFSA-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: | 212.2 | ALogp: | 1.2 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.821 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.721 | MDCK Permeability: | 0.00008890 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.045 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.014 |
| 30% Bioavailability (F30%): | 0.938 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.134 | Plasma Protein Binding (PPB): | 77.41% |
| Volume Distribution (VD): | 0.252 | Fu: | 22.73% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.038 | CYP1A2-substrate: | 0.66 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.067 |
| CYP2C9-inhibitor: | 0.016 | CYP2C9-substrate: | 0.929 |
| CYP2D6-inhibitor: | 0.02 | CYP2D6-substrate: | 0.426 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.12 |
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ADMET: Excretion
| Clearance (CL): | 10.293 | Half-life (T1/2): | 0.838 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.66 |
| Drug-inuced Liver Injury (DILI): | 0.815 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.132 | Maximum Recommended Daily Dose: | 0.224 |
| Skin Sensitization: | 0.193 | Carcinogencity: | 0.159 |
| Eye Corrosion: | 0.708 | Eye Irritation: | 0.795 |
| Respiratory Toxicity: | 0.077 |
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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 | ||
| ENC002737 |  |
0.571 | D0DJ1B |  |
0.318 | ||
| ENC003501 |  |
0.569 | D02XJY |  |
0.271 | ||
| ENC002479 |  |
0.560 | D05CKR |  |
0.257 | ||
| ENC002733 |  |
0.544 | D09GYT |  |
0.250 | ||
| ENC006022 |  |
0.529 | D0G5UB |  |
0.250 | ||
| ENC005564 |  |
0.528 | D0AN7B |  |
0.239 | ||
| ENC005860 |  |
0.509 | D0R1RS |  |
0.239 | ||
| ENC005859 |  |
0.509 | D0T1LK |  |
0.237 | ||
| ENC006023 |  |
0.500 | D00WUF |  |
0.236 | ||
| ENC003693 |  |
0.474 | D02DPU |  |
0.232 | ||