NPs Basic Information
|
Name |
7-O-α-d-ribosyl-5-hydroxy-2-methyl-4H-chromen-4-one
|
| Molecular Formula | C11H14O4 | |
| IUPAC Name* |
1-(2,6-dihydroxyphenyl)-3-methoxybutan-1-one
|
|
| SMILES |
COC(C)CC(=O)c1c(O)cccc1O
|
|
| InChI |
InChI=1S/C11H14O4/c1-7(15-2)6-10(14)11-8(12)4-3-5-9(11)13/h3-5,7,12-13H,6H2,1-2H3/t7-/m1/s1
|
|
| InChIKey |
WTHAUJUFOSVAKI-SSDOTTSWSA-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: | 210.23 | ALogp: | 1.7 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.748 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.593 | MDCK Permeability: | 0.00001980 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.016 |
| 30% Bioavailability (F30%): | 0.215 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.475 | Plasma Protein Binding (PPB): | 80.56% |
| Volume Distribution (VD): | 0.664 | Fu: | 22.72% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.485 | CYP1A2-substrate: | 0.574 |
| CYP2C19-inhibitor: | 0.099 | CYP2C19-substrate: | 0.337 |
| CYP2C9-inhibitor: | 0.14 | CYP2C9-substrate: | 0.725 |
| CYP2D6-inhibitor: | 0.201 | CYP2D6-substrate: | 0.357 |
| CYP3A4-inhibitor: | 0.129 | CYP3A4-substrate: | 0.273 |
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ADMET: Excretion
| Clearance (CL): | 13.229 | Half-life (T1/2): | 0.743 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.069 |
| Drug-inuced Liver Injury (DILI): | 0.866 | AMES Toxicity: | 0.614 |
| Rat Oral Acute Toxicity: | 0.564 | Maximum Recommended Daily Dose: | 0.029 |
| Skin Sensitization: | 0.671 | Carcinogencity: | 0.757 |
| Eye Corrosion: | 0.141 | Eye Irritation: | 0.977 |
| Respiratory Toxicity: | 0.521 |
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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 | ||
| ENC002350 |  |
0.711 | D0U0OT |  |
0.379 | ||
| ENC003828 |  |
0.600 | D08HVR |  |
0.328 | ||
| ENC001513 |  |
0.596 | D0Y6KO |  |
0.323 | ||
| ENC000690 |  |
0.568 | D0BA6T |  |
0.317 | ||
| ENC002237 |  |
0.560 | D07HBX |  |
0.314 | ||
| ENC004317 |  |
0.509 | D0I8FI |  |
0.311 | ||
| ENC002881 |  |
0.463 | D0P7JZ |  |
0.302 | ||
| ENC000390 |  |
0.438 | D0I3RO |  |
0.295 | ||
| ENC000404 |  |
0.422 | D04PHC |  |
0.293 | ||
| ENC002464 |  |
0.400 | D0V9EN |  |
0.293 | ||