NPs Basic Information
|
Name |
Alterpyrone E
|
| Molecular Formula | C14H20O5 | |
| IUPAC Name* |
6-(2,5-dihydroxy-4-methylhex-3-en-2-yl)-4-methoxy-3-methylpyran-2-one
|
|
| SMILES |
COc1cc(C(C)(O)C=C(C)C(C)O)oc(=O)c1C
|
|
| InChI |
InChI=1S/C14H20O5/c1-8(10(3)15)7-14(4,17)12-6-11(18-5)9(2)13(16)19-12/h6-7,10,15,17H,1-5H3/b8-7+/t10-,14-/m0/s1
|
|
| InChIKey |
YDYJRMHHBAHPEB-TVIWHRGSSA-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: | 268.31 | ALogp: | 1.5 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.817 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.793 | MDCK Permeability: | 0.00001470 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.686 |
| Human Intestinal Absorption (HIA): | 0.041 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.882 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.2 | Plasma Protein Binding (PPB): | 57.22% |
| Volume Distribution (VD): | 1.148 | Fu: | 30.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.067 | CYP1A2-substrate: | 0.818 |
| CYP2C19-inhibitor: | 0.106 | CYP2C19-substrate: | 0.861 |
| CYP2C9-inhibitor: | 0.035 | CYP2C9-substrate: | 0.336 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.287 |
| CYP3A4-inhibitor: | 0.051 | CYP3A4-substrate: | 0.501 |
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ADMET: Excretion
| Clearance (CL): | 5.671 | Half-life (T1/2): | 0.748 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.8 |
| Drug-inuced Liver Injury (DILI): | 0.675 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.048 | Maximum Recommended Daily Dose: | 0.021 |
| Skin Sensitization: | 0.085 | Carcinogencity: | 0.056 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.13 |
| Respiratory Toxicity: | 0.019 |
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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 | ||
| ENC005951 |  |
0.667 | D05QDC |  |
0.270 | ||
| ENC005949 |  |
0.667 | D0L5FY |  |
0.259 | ||
| ENC005950 |  |
0.667 | D0B1IP |  |
0.240 | ||
| ENC004634 |  |
0.548 | D09GYT |  |
0.236 | ||
| ENC002477 |  |
0.542 | D06REO |  |
0.227 | ||
| ENC004941 |  |
0.492 | D0E9CD |  |
0.215 | ||
| ENC001650 |  |
0.483 | D05VIX |  |
0.213 | ||
| ENC005161 |  |
0.481 | D02XJY |  |
0.210 | ||
| ENC004632 |  |
0.470 | D0U5CE |  |
0.209 | ||
| ENC003510 |  |
0.459 | D03LGG |  |
0.209 | ||