NPs Basic Information
|
Name |
(1R, 4R)-5-methoxy-1,2,3,4-tetrahydronaphthalene-1,4-dio
|
| Molecular Formula | C11H14O3 | |
| IUPAC Name* |
5-methoxy-1,2,3,4-tetrahydronaphthalene-1,4-diol
|
|
| SMILES |
COc1cccc2c1C(O)CCC2O
|
|
| InChI |
InChI=1S/C11H14O3/c1-14-10-4-2-3-7-8(12)5-6-9(13)11(7)10/h2-4,8-9,12-13H,5-6H2,1H3/t8-,9-/m0/s1
|
|
| InChIKey |
AHHAFDIASKKVSM-IUCAKERBSA-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: | 194.23 | ALogp: | 1.6 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.719 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.743 | MDCK Permeability: | 0.00001480 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.713 |
| Human Intestinal Absorption (HIA): | 0.041 | 20% Bioavailability (F20%): | 0.053 |
| 30% Bioavailability (F30%): | 0.858 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.199 | Plasma Protein Binding (PPB): | 16.17% |
| Volume Distribution (VD): | 2.901 | Fu: | 68.31% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.058 | CYP1A2-substrate: | 0.928 |
| CYP2C19-inhibitor: | 0.034 | CYP2C19-substrate: | 0.89 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.861 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.863 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.567 |
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ADMET: Excretion
| Clearance (CL): | 6.458 | Half-life (T1/2): | 0.716 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.104 |
| Drug-inuced Liver Injury (DILI): | 0.038 | AMES Toxicity: | 0.14 |
| Rat Oral Acute Toxicity: | 0.085 | Maximum Recommended Daily Dose: | 0.851 |
| Skin Sensitization: | 0.258 | Carcinogencity: | 0.069 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.274 |
| Respiratory Toxicity: | 0.196 |
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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 | ||
| ENC002628 |  |
1.000 | D05SHK |  |
0.286 | ||
| ENC004968 |  |
0.688 | D0E9CD |  |
0.278 | ||
| ENC005721 |  |
0.529 | D0T6RC |  |
0.259 | ||
| ENC002458 |  |
0.529 | D0W8SB |  |
0.256 | ||
| ENC005841 |  |
0.472 | D0Z1FX |  |
0.256 | ||
| ENC004394 |  |
0.472 | D0R9VR |  |
0.253 | ||
| ENC003969 |  |
0.472 | D0R8PX |  |
0.250 | ||
| ENC005842 |  |
0.472 | D08QMX |  |
0.247 | ||
| ENC004096 |  |
0.442 | D03DIG |  |
0.244 | ||
| ENC005719 |  |
0.429 | D05GKD |  |
0.243 | ||