NPs Basic Information
|
Name |
Phomotenone
|
| Molecular Formula | C11H18O2 | |
| IUPAC Name* |
(4R)-3-[(1S)-1-hydroxybutyl]-2,4-dimethylcyclopent-2-en-1-one
|
|
| SMILES |
CCC[C@@H](C1=C(C(=O)C[C@H]1C)C)O
|
|
| InChI |
InChI=1S/C11H18O2/c1-4-5-9(12)11-7(2)6-10(13)8(11)3/h7,9,12H,4-6H2,1-3H3/t7-,9+/m1/s1
|
|
| InChIKey |
NMGKVGASSWZGPX-APPZFPTMSA-N
|
|
| Synonyms |
Phomotenone
|
|
| CAS | NA | |
| PubChem CID | 52953427 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 182.26 | ALogp: | 1.2 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.728 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.421 | MDCK Permeability: | 0.00002460 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.022 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.963 | Plasma Protein Binding (PPB): | 67.44% |
| Volume Distribution (VD): | 0.695 | Fu: | 34.16% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.079 | CYP1A2-substrate: | 0.72 |
| CYP2C19-inhibitor: | 0.041 | CYP2C19-substrate: | 0.921 |
| CYP2C9-inhibitor: | 0.029 | CYP2C9-substrate: | 0.563 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.629 |
| CYP3A4-inhibitor: | 0.063 | CYP3A4-substrate: | 0.369 |
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ADMET: Excretion
| Clearance (CL): | 15.987 | Half-life (T1/2): | 0.901 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.343 |
| Drug-inuced Liver Injury (DILI): | 0.368 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.568 | Maximum Recommended Daily Dose: | 0.034 |
| Skin Sensitization: | 0.055 | Carcinogencity: | 0.168 |
| Eye Corrosion: | 0.465 | Eye Irritation: | 0.734 |
| Respiratory Toxicity: | 0.03 |
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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 | ||
| ENC004903 |  |
0.478 | D05OQJ |  |
0.259 | ||
| ENC003474 |  |
0.305 | D0F0YZ |  |
0.246 | ||
| ENC005858 |  |
0.305 | D00MYT |  |
0.246 | ||
| ENC005501 |  |
0.305 | D0Y3KG |  |
0.224 | ||
| ENC005201 |  |
0.305 | D00SJE |  |
0.215 | ||
| ENC005632 |  |
0.295 | D06NSA |  |
0.215 | ||
| ENC000980 |  |
0.293 | D0CT4D |  |
0.213 | ||
| ENC005857 |  |
0.293 | D0R6BR |  |
0.206 | ||
| ENC005500 |  |
0.283 | D0A4JK |  |
0.197 | ||
| ENC002922 |  |
0.281 | D00IUG |  |
0.195 | ||