NPs Basic Information
|
Name |
Monomethylsulochrin-4-sulphate
|
| Molecular Formula | C19H20O10S | |
| IUPAC Name* |
methyl 2-(2,6-dimethoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate
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|
| SMILES |
CC1=CC(=C(C(=C1)OC)C(=O)C2=C(C=C(C=C2OC)OS(=O)(=O)O)C(=O)OC)OC
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|
| InChI |
InChI=1S/C19H20O10S/c1-10-6-13(25-2)17(14(7-10)26-3)18(20)16-12(19(21)28-5)8-11(9-15(16)27-4)29-30(22,23)24/h6-9H,1-5H3,(H,22,23,24)
|
|
| InChIKey |
DAOCGGYTJPNNGC-UHFFFAOYSA-N
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|
| Synonyms |
Monomethylsulochrin-4-sulphate
|
|
| CAS | NA | |
| PubChem CID | 156581974 | |
| 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: | 440.4 | ALogp: | 2.4 |
| HBD: | 1 | HBA: | 10 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 143.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 30 | QED Weighted: | 0.371 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.835 | MDCK Permeability: | 0.00001770 |
| Pgp-inhibitor: | 0.421 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.817 | 20% Bioavailability (F20%): | 0.269 |
| 30% Bioavailability (F30%): | 0.648 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.008 | Plasma Protein Binding (PPB): | 94.42% |
| Volume Distribution (VD): | 0.277 | Fu: | 3.79% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.668 | CYP1A2-substrate: | 0.965 |
| CYP2C19-inhibitor: | 0.133 | CYP2C19-substrate: | 0.81 |
| CYP2C9-inhibitor: | 0.58 | CYP2C9-substrate: | 0.878 |
| CYP2D6-inhibitor: | 0.023 | CYP2D6-substrate: | 0.653 |
| CYP3A4-inhibitor: | 0.152 | CYP3A4-substrate: | 0.328 |
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ADMET: Excretion
| Clearance (CL): | 6.656 | Half-life (T1/2): | 0.117 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.64 |
| Drug-inuced Liver Injury (DILI): | 0.783 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.034 | Maximum Recommended Daily Dose: | 0.448 |
| Skin Sensitization: | 0.068 | Carcinogencity: | 0.111 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.444 |
| Respiratory Toxicity: | 0.905 |
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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 | ||
| ENC002468 |  |
0.615 | D0NJ3V |  |
0.313 | ||
| ENC005978 |  |
0.615 | D09DHY |  |
0.311 | ||
| ENC005979 |  |
0.598 | D01FFA |  |
0.294 | ||
| ENC005977 |  |
0.583 | D02LZB |  |
0.292 | ||
| ENC004806 |  |
0.564 | D0S9QA |  |
0.285 | ||
| ENC002381 |  |
0.546 | D0A8FB |  |
0.285 | ||
| ENC006015 |  |
0.546 | D06GCK |  |
0.284 | ||
| ENC005931 |  |
0.510 | D0J4JM |  |
0.283 | ||
| ENC006012 |  |
0.500 | D09HDR |  |
0.276 | ||
| ENC000936 |  |
0.500 | D0W7JZ |  |
0.267 | ||