NPs Basic Information
|
Name |
(-)-trans-3,4-dihydro-2,4,8-trihydroxynaphthalen-1(2H)-one
|
| Molecular Formula | C11H12O3 | |
| IUPAC Name* |
2,4-dihydroxy-8-methyl-3,4-dihydro-2H-naphthalen-1-one
|
|
| SMILES |
Cc1cccc2c1C(=O)C(O)CC2O
|
|
| InChI |
InChI=1S/C11H12O3/c1-6-3-2-4-7-8(12)5-9(13)11(14)10(6)7/h2-4,8-9,12-13H,5H2,1H3/t8-,9-/m1/s1
|
|
| InChIKey |
BXHNQCMHLGXIPT-RKDXNWHRSA-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: | 192.21 | ALogp: | 1.0 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.653 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.793 | MDCK Permeability: | 0.00001080 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.159 |
| Human Intestinal Absorption (HIA): | 0.064 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.964 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.643 | Plasma Protein Binding (PPB): | 45.30% |
| Volume Distribution (VD): | 0.953 | Fu: | 52.55% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.248 | CYP1A2-substrate: | 0.399 |
| CYP2C19-inhibitor: | 0.043 | CYP2C19-substrate: | 0.791 |
| CYP2C9-inhibitor: | 0.011 | CYP2C9-substrate: | 0.656 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.508 |
| CYP3A4-inhibitor: | 0.016 | CYP3A4-substrate: | 0.388 |
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ADMET: Excretion
| Clearance (CL): | 3.429 | Half-life (T1/2): | 0.397 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.066 |
| Drug-inuced Liver Injury (DILI): | 0.297 | AMES Toxicity: | 0.252 |
| Rat Oral Acute Toxicity: | 0.42 | Maximum Recommended Daily Dose: | 0.811 |
| Skin Sensitization: | 0.167 | Carcinogencity: | 0.207 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.728 |
| Respiratory Toxicity: | 0.596 |
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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 | ||
| ENC006048 |  |
1.000 | D0Q5MQ |  |
0.250 | ||
| ENC001083 |  |
0.727 | D01PJR |  |
0.250 | ||
| ENC006050 |  |
0.574 | D04QZD |  |
0.243 | ||
| ENC005241 |  |
0.451 | D05FTJ |  |
0.239 | ||
| ENC002252 |  |
0.451 | D0WO8W |  |
0.239 | ||
| ENC005395 |  |
0.451 | D0X0RI |  |
0.237 | ||
| ENC002027 |  |
0.451 | D0CL9S |  |
0.235 | ||
| ENC002649 |  |
0.451 | D03GET |  |
0.233 | ||
| ENC004791 |  |
0.451 | D0S0LZ |  |
0.232 | ||
| ENC005552 |  |
0.435 | D0U3DU |  |
0.231 | ||