NPs Basic Information
|
Name |
(4S)-4,8-dihydroxy-5-methoxy-a-tetralone
|
| Molecular Formula | C11H12O4 | |
| IUPAC Name* |
4,8-dihydroxy-5-methoxy-3,4-dihydro-2H-naphthalen-1-one
|
|
| SMILES |
COc1ccc(O)c2c1C(O)CCC2=O
|
|
| InChI |
InChI=1S/C11H12O4/c1-15-9-5-4-7(13)10-6(12)2-3-8(14)11(9)10/h4-5,8,13-14H,2-3H2,1H3/t8-/m0/s1
|
|
| InChIKey |
DEJCMSKVDRQNTM-QMMMGPOBSA-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: | 208.21 | ALogp: | 1.4 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.739 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.622 | MDCK Permeability: | 0.00001480 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.015 |
| Human Intestinal Absorption (HIA): | 0.247 | 20% Bioavailability (F20%): | 0.361 |
| 30% Bioavailability (F30%): | 0.93 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.441 | Plasma Protein Binding (PPB): | 60.92% |
| Volume Distribution (VD): | 0.813 | Fu: | 34.01% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.27 | CYP1A2-substrate: | 0.795 |
| CYP2C19-inhibitor: | 0.059 | CYP2C19-substrate: | 0.366 |
| CYP2C9-inhibitor: | 0.158 | CYP2C9-substrate: | 0.661 |
| CYP2D6-inhibitor: | 0.108 | CYP2D6-substrate: | 0.405 |
| CYP3A4-inhibitor: | 0.11 | CYP3A4-substrate: | 0.235 |
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ADMET: Excretion
| Clearance (CL): | 10.887 | Half-life (T1/2): | 0.649 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.209 |
| Drug-inuced Liver Injury (DILI): | 0.475 | AMES Toxicity: | 0.836 |
| Rat Oral Acute Toxicity: | 0.409 | Maximum Recommended Daily Dose: | 0.069 |
| Skin Sensitization: | 0.914 | Carcinogencity: | 0.635 |
| Eye Corrosion: | 0.016 | Eye Irritation: | 0.915 |
| Respiratory Toxicity: | 0.272 |
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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 | ||
| ENC005721 |  |
0.600 | D07MGA |  |
0.342 | ||
| ENC002458 |  |
0.569 | D0E9CD |  |
0.340 | ||
| ENC002027 |  |
0.540 | D0X5KF |  |
0.284 | ||
| ENC002649 |  |
0.540 | D03SKD |  |
0.277 | ||
| ENC005395 |  |
0.540 | D0H6QU |  |
0.273 | ||
| ENC005241 |  |
0.540 | D0J4IX |  |
0.272 | ||
| ENC004791 |  |
0.540 | D04JHN |  |
0.263 | ||
| ENC002252 |  |
0.540 | D02LZB |  |
0.261 | ||
| ENC002432 |  |
0.510 | D02NSF |  |
0.256 | ||
| ENC005720 |  |
0.510 | D0T6RC |  |
0.253 | ||