NPs Basic Information
|
Name |
Alterpyrone D
|
| Molecular Formula | C14H20O4 | |
| IUPAC Name* |
6-(6-hydroxy-4-methylhex-2-en-2-yl)-4-methoxy-3-methylpyran-2-one
|
|
| SMILES |
COc1cc(C(C)=CC(C)CCO)oc(=O)c1C
|
|
| InChI |
InChI=1S/C14H20O4/c1-9(5-6-15)7-10(2)12-8-13(17-4)11(3)14(16)18-12/h7-9,15H,5-6H2,1-4H3/b10-7+/t9-/m0/s1
|
|
| InChIKey |
TWPSNXPQVDNCDY-HZAKCSEPSA-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: | 252.31 | ALogp: | 2.4 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 59.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.874 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.741 | MDCK Permeability: | 0.00001680 |
| Pgp-inhibitor: | 0.613 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.013 |
| 30% Bioavailability (F30%): | 0.567 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.727 | Plasma Protein Binding (PPB): | 87.80% |
| Volume Distribution (VD): | 1.086 | Fu: | 19.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.909 | CYP1A2-substrate: | 0.937 |
| CYP2C19-inhibitor: | 0.773 | CYP2C19-substrate: | 0.785 |
| CYP2C9-inhibitor: | 0.432 | CYP2C9-substrate: | 0.72 |
| CYP2D6-inhibitor: | 0.019 | CYP2D6-substrate: | 0.844 |
| CYP3A4-inhibitor: | 0.254 | CYP3A4-substrate: | 0.327 |
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ADMET: Excretion
| Clearance (CL): | 8.882 | Half-life (T1/2): | 0.749 |
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ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.857 |
| Drug-inuced Liver Injury (DILI): | 0.472 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.027 |
| Skin Sensitization: | 0.929 | Carcinogencity: | 0.355 |
| Eye Corrosion: | 0.233 | Eye Irritation: | 0.853 |
| Respiratory Toxicity: | 0.015 |
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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 | ||
| ENC002477 |  |
0.731 | D0L5FY |  |
0.262 | ||
| ENC004630 |  |
0.714 | D06REO |  |
0.259 | ||
| ENC004631 |  |
0.714 | D05QDC |  |
0.258 | ||
| ENC003510 |  |
0.660 | D0O6KE |  |
0.253 | ||
| ENC001650 |  |
0.635 | D0B1IP |  |
0.242 | ||
| ENC004940 |  |
0.600 | D0U5CE |  |
0.239 | ||
| ENC004917 |  |
0.600 | D03LGG |  |
0.239 | ||
| ENC003261 |  |
0.579 | D02XJY |  |
0.228 | ||
| ENC003181 |  |
0.550 | D09GYT |  |
0.222 | ||
| ENC005947 |  |
0.548 | D0E9CD |  |
0.219 | ||