NPs Basic Information
|
Name |
1,2-benzenediol, 3-(4-hydroxy-2-methoxy-6-methylphenoxy)-5-methyl-(ACI)
|
| Molecular Formula | C15H16O5 | |
| IUPAC Name* |
3-(4-hydroxy-2-methoxy-6-methylphenoxy)-5-methylbenzene-1,2-diol
|
|
| SMILES |
COc1cc(O)cc(C)c1Oc1cc(C)cc(O)c1O
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|
| InChI |
InChI=1S/C15H16O5/c1-8-4-11(17)14(18)12(5-8)20-15-9(2)6-10(16)7-13(15)19-3/h4-7,16-18H,1-3H3
|
|
| InChIKey |
SKWVXOMBJYSIDG-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: | 276.29 | ALogp: | 3.2 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.738 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.934 | MDCK Permeability: | 0.00001420 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.399 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.902 |
| 30% Bioavailability (F30%): | 0.096 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.024 | Plasma Protein Binding (PPB): | 97.61% |
| Volume Distribution (VD): | 0.437 | Fu: | 2.51% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.952 | CYP1A2-substrate: | 0.912 |
| CYP2C19-inhibitor: | 0.322 | CYP2C19-substrate: | 0.132 |
| CYP2C9-inhibitor: | 0.432 | CYP2C9-substrate: | 0.787 |
| CYP2D6-inhibitor: | 0.567 | CYP2D6-substrate: | 0.87 |
| CYP3A4-inhibitor: | 0.232 | CYP3A4-substrate: | 0.412 |
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ADMET: Excretion
| Clearance (CL): | 14.215 | Half-life (T1/2): | 0.906 |
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ADMET: Toxicity
| hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.042 |
| Drug-inuced Liver Injury (DILI): | 0.096 | AMES Toxicity: | 0.028 |
| Rat Oral Acute Toxicity: | 0.787 | Maximum Recommended Daily Dose: | 0.914 |
| Skin Sensitization: | 0.963 | Carcinogencity: | 0.221 |
| Eye Corrosion: | 0.186 | Eye Irritation: | 0.938 |
| Respiratory Toxicity: | 0.61 |
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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 | ||
| ENC005122 |  |
0.742 | D07MGA |  |
0.353 | ||
| ENC002368 |  |
0.615 | D06GCK |  |
0.352 | ||
| ENC000827 |  |
0.591 | D04AIT |  |
0.287 | ||
| ENC005416 |  |
0.573 | D0K8KX |  |
0.281 | ||
| ENC001490 |  |
0.571 | D07EXH |  |
0.279 | ||
| ENC000979 |  |
0.536 | D0AO5H |  |
0.273 | ||
| ENC001522 |  |
0.531 | D0Y7TS |  |
0.265 | ||
| ENC003748 |  |
0.528 | D0D4HN |  |
0.264 | ||
| ENC002591 |  |
0.528 | D0AZ8C |  |
0.256 | ||
| ENC002783 |  |
0.526 | D0Y7PG |  |
0.256 | ||