NPs Basic Information
|
Name |
Phomone F
|
| Molecular Formula | C11H12O6 | |
| IUPAC Name* |
3-[5-(hydroxymethyl)-4-methoxy-3-methyl-6-oxopyran-2-yl]prop-2-enoicacid
|
|
| SMILES |
COc1c(C)c(C=CC(=O)O)oc(=O)c1CO
|
|
| InChI |
InChI=1S/C11H12O6/c1-6-8(3-4-9(13)14)17-11(15)7(5-12)10(6)16-2/h3-4,12H,5H2,1-2H3,(H,13,14)/b4-3+
|
|
| InChIKey |
PNVIMUICOUEQEE-ONEGZZNKSA-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: | 240.21 | ALogp: | 0.5 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 97.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.76 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.152 | MDCK Permeability: | 0.00001080 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.061 |
| Human Intestinal Absorption (HIA): | 0.101 | 20% Bioavailability (F20%): | 0.064 |
| 30% Bioavailability (F30%): | 0.863 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.124 | Plasma Protein Binding (PPB): | 69.21% |
| Volume Distribution (VD): | 0.393 | Fu: | 30.08% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.052 | CYP1A2-substrate: | 0.601 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.023 | CYP2C9-substrate: | 0.234 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.159 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.091 |
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ADMET: Excretion
| Clearance (CL): | 3.001 | Half-life (T1/2): | 0.933 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.943 |
| Drug-inuced Liver Injury (DILI): | 0.979 | AMES Toxicity: | 0.047 |
| Rat Oral Acute Toxicity: | 0.734 | Maximum Recommended Daily Dose: | 0.027 |
| Skin Sensitization: | 0.858 | Carcinogencity: | 0.795 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.066 |
| Respiratory Toxicity: | 0.039 |
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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 | ||
| ENC005877 |  |
0.706 | D05QDC |  |
0.253 | ||
| ENC004859 |  |
0.600 | D0V9EN |  |
0.250 | ||
| ENC001651 |  |
0.600 | D0YH0N |  |
0.247 | ||
| ENC005874 |  |
0.507 | D04FBR |  |
0.234 | ||
| ENC002687 |  |
0.442 | D0E6OC |  |
0.217 | ||
| ENC003737 |  |
0.420 | D07JGT |  |
0.213 | ||
| ENC003971 |  |
0.371 | D0B1IP |  |
0.211 | ||
| ENC005876 |  |
0.366 | D0G4KG |  |
0.210 | ||
| ENC003261 |  |
0.359 | D0WY9N |  |
0.209 | ||
| ENC004502 |  |
0.348 | D01ZJK |  |
0.206 | ||