NPs Basic Information
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Name |
3-(2-ethoxycarbonyl-3,5-dihydroxyphenyl)propionic acid
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| Molecular Formula | C12H14O6 | |
| IUPAC Name* |
3-(2-ethoxycarbonyl-3,5-dihydroxyphenyl)propanoicacid
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|
| SMILES |
CCOC(=O)c1c(O)cc(O)cc1CCC(=O)O
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|
| InChI |
InChI=1S/C12H14O6/c1-2-18-12(17)11-7(3-4-10(15)16)5-8(13)6-9(11)14/h5-6,13-14H,2-4H2,1H3,(H,15,16)
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|
| InChIKey |
SPTCSSZJLDXCQP-UHFFFAOYSA-N
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|
| 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: | 254.24 | ALogp: | 1.3 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.1 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.692 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.544 | MDCK Permeability: | 0.00001320 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.079 | 20% Bioavailability (F20%): | 0.839 |
| 30% Bioavailability (F30%): | 0.984 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.186 | Plasma Protein Binding (PPB): | 89.61% |
| Volume Distribution (VD): | 0.264 | Fu: | 8.67% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.532 | CYP1A2-substrate: | 0.085 |
| CYP2C19-inhibitor: | 0.039 | CYP2C19-substrate: | 0.05 |
| CYP2C9-inhibitor: | 0.049 | CYP2C9-substrate: | 0.839 |
| CYP2D6-inhibitor: | 0.106 | CYP2D6-substrate: | 0.178 |
| CYP3A4-inhibitor: | 0.051 | CYP3A4-substrate: | 0.052 |
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ADMET: Excretion
| Clearance (CL): | 12.645 | Half-life (T1/2): | 0.934 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.057 |
| Drug-inuced Liver Injury (DILI): | 0.446 | AMES Toxicity: | 0.047 |
| Rat Oral Acute Toxicity: | 0.005 | Maximum Recommended Daily Dose: | 0.027 |
| Skin Sensitization: | 0.165 | Carcinogencity: | 0.035 |
| Eye Corrosion: | 0.08 | Eye Irritation: | 0.806 |
| Respiratory Toxicity: | 0.069 |
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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 | ||
| ENC004671 |  |
0.667 | D0Y6KO |  |
0.306 | ||
| ENC003972 |  |
0.609 | D0J1VY |  |
0.262 | ||
| ENC004670 |  |
0.582 | D0BA6T |  |
0.261 | ||
| ENC000964 |  |
0.576 | D0YF3X |  |
0.260 | ||
| ENC002370 |  |
0.554 | D06VNK |  |
0.259 | ||
| ENC004669 |  |
0.542 | D06TNL |  |
0.256 | ||
| ENC003741 |  |
0.542 | D08HVR |  |
0.250 | ||
| ENC004818 |  |
0.535 | D0A6KR |  |
0.250 | ||
| ENC002047 |  |
0.500 | D0P7JZ |  |
0.250 | ||
| ENC004205 |  |
0.500 | D07SJT |  |
0.246 | ||