NPs Basic Information
|
Name |
Alternate C
|
| Molecular Formula | C16H16O6 | |
| IUPAC Name* |
methyl2-(4,5-dihydroxy-2-methylphenyl)-6-hydroxy-4-methoxybenzoate
|
|
| SMILES |
COC(=O)c1c(O)cc(OC)cc1-c1cc(O)c(O)cc1C
|
|
| InChI |
InChI=1S/C16H16O6/c1-8-4-12(17)13(18)7-10(8)11-5-9(21-2)6-14(19)15(11)16(20)22-3/h4-7,17-19H,1-3H3
|
|
| InChIKey |
TYJHCCPCDCZHSK-UHFFFAOYSA-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: | 304.3 | ALogp: | 2.6 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.594 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.938 | MDCK Permeability: | 0.00001290 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.068 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.063 |
| 30% Bioavailability (F30%): | 0.062 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.05 | Plasma Protein Binding (PPB): | 98.28% |
| Volume Distribution (VD): | 0.539 | Fu: | 3.59% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.961 | CYP1A2-substrate: | 0.94 |
| CYP2C19-inhibitor: | 0.34 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.523 | CYP2C9-substrate: | 0.881 |
| CYP2D6-inhibitor: | 0.671 | CYP2D6-substrate: | 0.883 |
| CYP3A4-inhibitor: | 0.511 | CYP3A4-substrate: | 0.181 |
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ADMET: Excretion
| Clearance (CL): | 13.725 | Half-life (T1/2): | 0.84 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.057 |
| Drug-inuced Liver Injury (DILI): | 0.865 | AMES Toxicity: | 0.512 |
| Rat Oral Acute Toxicity: | 0.03 | Maximum Recommended Daily Dose: | 0.858 |
| Skin Sensitization: | 0.716 | Carcinogencity: | 0.018 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.945 |
| Respiratory Toxicity: | 0.274 |
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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 | ||
| ENC001896 |  |
0.797 | D07MGA |  |
0.304 | ||
| ENC002375 |  |
0.597 | D04AIT |  |
0.300 | ||
| ENC002461 |  |
0.573 | D06GCK |  |
0.293 | ||
| ENC002783 |  |
0.532 | D0B0AX |  |
0.287 | ||
| ENC002517 |  |
0.519 | D0K8KX |  |
0.280 | ||
| ENC004806 |  |
0.518 | D0U0OT |  |
0.269 | ||
| ENC002663 |  |
0.518 | D0U3YB |  |
0.266 | ||
| ENC002944 |  |
0.506 | D01XNB |  |
0.260 | ||
| ENC005979 |  |
0.500 | D0C6DT |  |
0.260 | ||
| ENC000936 |  |
0.500 | D0DJ1B |  |
0.247 | ||