NPs Basic Information
|
Name |
phomapyrone C
|
| Molecular Formula | C10H14O3 | |
| IUPAC Name* |
6-butan-2-yl-4-hydroxy-3-methylpyran-2-one
|
|
| SMILES |
CCC(C)c1cc(O)c(C)c(=O)o1
|
|
| InChI |
InChI=1S/C10H14O3/c1-4-6(2)9-5-8(11)7(3)10(12)13-9/h5-6,11H,4H2,1-3H3/t6-/m1/s1
|
|
| InChIKey |
QKYRDLBTCVVFJE-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: | 182.22 | ALogp: | 2.2 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 50.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.765 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.632 | MDCK Permeability: | 0.00001970 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.15 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.067 | Plasma Protein Binding (PPB): | 93.35% |
| Volume Distribution (VD): | 0.618 | Fu: | 10.87% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.578 | CYP1A2-substrate: | 0.912 |
| CYP2C19-inhibitor: | 0.071 | CYP2C19-substrate: | 0.701 |
| CYP2C9-inhibitor: | 0.201 | CYP2C9-substrate: | 0.792 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.427 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.348 |
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ADMET: Excretion
| Clearance (CL): | 4.973 | Half-life (T1/2): | 0.735 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.222 |
| Drug-inuced Liver Injury (DILI): | 0.561 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.182 | Maximum Recommended Daily Dose: | 0.124 |
| Skin Sensitization: | 0.362 | Carcinogencity: | 0.702 |
| Eye Corrosion: | 0.23 | Eye Irritation: | 0.834 |
| Respiratory Toxicity: | 0.608 |
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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 | ||
| ENC006098 |  |
0.615 | D06GIP |  |
0.286 | ||
| ENC004199 |  |
0.574 | D08HUC |  |
0.254 | ||
| ENC002803 |  |
0.551 | D0Z1WA |  |
0.247 | ||
| ENC002813 |  |
0.545 | D0FA2O |  |
0.227 | ||
| ENC005125 |  |
0.538 | D0N0OU |  |
0.224 | ||
| ENC004917 |  |
0.510 | D0K4MH |  |
0.222 | ||
| ENC004940 |  |
0.510 | D0QV5T |  |
0.221 | ||
| ENC004559 |  |
0.490 | D0A4JK |  |
0.217 | ||
| ENC004939 |  |
0.480 | D0I8FI |  |
0.213 | ||
| ENC004625 |  |
0.469 | D0L5FY |  |
0.211 | ||