NPs Basic Information
|
Name |
monomethylosoic acid
|
| Molecular Formula | C16H14O8 | |
| IUPAC Name* |
2-(2-carboxy-4-hydroxy-6-methoxyphenoxy)-6-hydroxy-4-methylbenzoicacid
|
|
| SMILES |
COc1cc(O)cc(C(=O)O)c1Oc1cc(C)cc(O)c1C(=O)O
|
|
| InChI |
InChI=1S/C16H14O8/c1-7-3-10(18)13(16(21)22)11(4-7)24-14-9(15(19)20)5-8(17)6-12(14)23-2/h3-6,17-18H,1-2H3,(H,19,20)(H,21,22)
|
|
| InChIKey |
HUSKSAPLDLBYCE-UHFFFAOYSA-N
|
|
| Synonyms |
NA
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|
| 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: | 334.28 | ALogp: | 2.6 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 133.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 24 | QED Weighted: | 0.654 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.883 | MDCK Permeability: | 0.00000523 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.127 |
| Human Intestinal Absorption (HIA): | 0.088 | 20% Bioavailability (F20%): | 0.796 |
| 30% Bioavailability (F30%): | 0.199 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.037 | Plasma Protein Binding (PPB): | 92.74% |
| Volume Distribution (VD): | 0.302 | Fu: | 6.26% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.122 | CYP1A2-substrate: | 0.114 |
| CYP2C19-inhibitor: | 0.043 | CYP2C19-substrate: | 0.04 |
| CYP2C9-inhibitor: | 0.35 | CYP2C9-substrate: | 0.051 |
| CYP2D6-inhibitor: | 0.079 | CYP2D6-substrate: | 0.097 |
| CYP3A4-inhibitor: | 0.035 | CYP3A4-substrate: | 0.034 |
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ADMET: Excretion
| Clearance (CL): | 2.311 | Half-life (T1/2): | 0.919 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.712 |
| Drug-inuced Liver Injury (DILI): | 0.962 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.87 | Maximum Recommended Daily Dose: | 0.119 |
| Skin Sensitization: | 0.315 | Carcinogencity: | 0.017 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.241 |
| Respiratory Toxicity: | 0.785 |
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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 | ||
| ENC001490 |  |
0.819 | D00KRE |  |
0.333 | ||
| ENC002683 |  |
0.684 | D07MGA |  |
0.316 | ||
| ENC006012 |  |
0.684 | D06GCK |  |
0.304 | ||
| ENC001522 |  |
0.675 | D0E6OC |  |
0.297 | ||
| ENC006015 |  |
0.654 | D04AIT |  |
0.271 | ||
| ENC002526 |  |
0.607 | D0N1FS |  |
0.269 | ||
| ENC000936 |  |
0.580 | D0QD1G |  |
0.265 | ||
| ENC005978 |  |
0.578 | D0R0FO |  |
0.265 | ||
| ENC002468 |  |
0.578 | D0Y0JH |  |
0.258 | ||
| ENC002381 |  |
0.576 | D06FVX |  |
0.257 | ||