NPs Basic Information
|
Name |
Musaone A
|
| Molecular Formula | C15H20O3 | |
| IUPAC Name* |
1-(3-ethyl-2,4-dihydroxyphenyl)-2-methylhex-2-en-1-one
|
|
| SMILES |
CCCC=C(C)C(=O)c1ccc(O)c(CC)c1O
|
|
| InChI |
InChI=1S/C15H20O3/c1-4-6-7-10(3)14(17)12-8-9-13(16)11(5-2)15(12)18/h7-9,16,18H,4-6H2,1-3H3/b10-7+
|
|
| InChIKey |
VMFGXFJBIITQSK-JXMROGBWSA-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: | 248.32 | ALogp: | 3.6 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.603 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.578 | MDCK Permeability: | 0.00002500 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.024 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.211 | Plasma Protein Binding (PPB): | 99.24% |
| Volume Distribution (VD): | 0.636 | Fu: | 1.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.913 | CYP1A2-substrate: | 0.91 |
| CYP2C19-inhibitor: | 0.314 | CYP2C19-substrate: | 0.197 |
| CYP2C9-inhibitor: | 0.721 | CYP2C9-substrate: | 0.793 |
| CYP2D6-inhibitor: | 0.831 | CYP2D6-substrate: | 0.431 |
| CYP3A4-inhibitor: | 0.642 | CYP3A4-substrate: | 0.218 |
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ADMET: Excretion
| Clearance (CL): | 6.139 | Half-life (T1/2): | 0.463 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.033 |
| Drug-inuced Liver Injury (DILI): | 0.176 | AMES Toxicity: | 0.328 |
| Rat Oral Acute Toxicity: | 0.286 | Maximum Recommended Daily Dose: | 0.014 |
| Skin Sensitization: | 0.352 | Carcinogencity: | 0.088 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.89 |
| Respiratory Toxicity: | 0.124 |
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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 | ||
| ENC002568 |  |
0.409 | D0Y6KO |  |
0.288 | ||
| ENC001585 |  |
0.365 | D0YF3X |  |
0.278 | ||
| ENC003717 |  |
0.361 | D0J1VY |  |
0.277 | ||
| ENC004090 |  |
0.361 | D01WJL |  |
0.262 | ||
| ENC003326 |  |
0.359 | D0C4YC |  |
0.262 | ||
| ENC004508 |  |
0.357 | D0BA6T |  |
0.261 | ||
| ENC004195 |  |
0.356 | D0V9EN |  |
0.258 | ||
| ENC004196 |  |
0.356 | D0U0OT |  |
0.257 | ||
| ENC004219 |  |
0.346 | D06TNL |  |
0.256 | ||
| ENC004218 |  |
0.346 | D0U5CE |  |
0.253 | ||