NPs Basic Information
|
Name |
(4S,5R)-Alterpyrone B
|
| Molecular Formula | C14H16O5 | |
| IUPAC Name* |
4-methoxy-3-methyl-6-[1-(3-methyl-5-oxo-2H-furan-2-yl)ethyl]pyran-2-one
|
|
| SMILES |
COc1cc(C(C)C2OC(=O)C=C2C)oc(=O)c1C
|
|
| InChI |
InChI=1S/C14H16O5/c1-7-5-12(15)19-13(7)8(2)11-6-10(17-4)9(3)14(16)18-11/h5-6,8,13H,1-4H3/t8-,13+/m0/s1
|
|
| InChIKey |
ZAHYJVJSQBHZSC-ISVAXAHUSA-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: | 264.28 | ALogp: | 1.9 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.785 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.721 | MDCK Permeability: | 0.00001940 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.389 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.842 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.036 | Plasma Protein Binding (PPB): | 96.80% |
| Volume Distribution (VD): | 0.346 | Fu: | 4.07% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.391 | CYP1A2-substrate: | 0.951 |
| CYP2C19-inhibitor: | 0.336 | CYP2C19-substrate: | 0.762 |
| CYP2C9-inhibitor: | 0.45 | CYP2C9-substrate: | 0.844 |
| CYP2D6-inhibitor: | 0.018 | CYP2D6-substrate: | 0.732 |
| CYP3A4-inhibitor: | 0.063 | CYP3A4-substrate: | 0.602 |
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ADMET: Excretion
| Clearance (CL): | 5.073 | Half-life (T1/2): | 0.595 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.873 |
| Drug-inuced Liver Injury (DILI): | 0.933 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.38 | Maximum Recommended Daily Dose: | 0.057 |
| Skin Sensitization: | 0.107 | Carcinogencity: | 0.345 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.018 |
| Respiratory Toxicity: | 0.491 |
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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 | ||
| ENC004627 |  |
1.000 | D0C1SF |  |
0.275 | ||
| ENC004628 |  |
1.000 | D0O6KE |  |
0.258 | ||
| ENC004941 |  |
0.500 | D0FA2O |  |
0.256 | ||
| ENC004626 |  |
0.500 | D0G4KG |  |
0.253 | ||
| ENC004940 |  |
0.468 | D09PJX |  |
0.237 | ||
| ENC005948 |  |
0.456 | D08SKH |  |
0.228 | ||
| ENC004939 |  |
0.444 | D05QDC |  |
0.223 | ||
| ENC004634 |  |
0.441 | D07MGA |  |
0.217 | ||
| ENC005949 |  |
0.415 | D0S5CH |  |
0.215 | ||
| ENC005951 |  |
0.415 | D04TDQ |  |
0.214 | ||