NPs Basic Information
|
Name |
(3S)-3,8-dihydroxy-6,7-dimethyl-α-tetralone
|
| Molecular Formula | C12H14O3 | |
| IUPAC Name* |
3,8-dihydroxy-6,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one
|
|
| SMILES |
Cc1cc2c(c(O)c1C)C(=O)CC(O)C2
|
|
| InChI |
InChI=1S/C12H14O3/c1-6-3-8-4-9(13)5-10(14)11(8)12(15)7(6)2/h3,9,13,15H,4-5H2,1-2H3/t9-/m0/s1
|
|
| InChIKey |
ZILQDHDHXVYIDB-VIFPVBQESA-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: | 206.24 | ALogp: | 1.5 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.682 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.674 | MDCK Permeability: | 0.00001170 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.685 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.253 |
| 30% Bioavailability (F30%): | 0.029 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.897 | Plasma Protein Binding (PPB): | 82.96% |
| Volume Distribution (VD): | 0.838 | Fu: | 17.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.724 | CYP1A2-substrate: | 0.802 |
| CYP2C19-inhibitor: | 0.093 | CYP2C19-substrate: | 0.733 |
| CYP2C9-inhibitor: | 0.035 | CYP2C9-substrate: | 0.586 |
| CYP2D6-inhibitor: | 0.035 | CYP2D6-substrate: | 0.32 |
| CYP3A4-inhibitor: | 0.049 | CYP3A4-substrate: | 0.321 |
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ADMET: Excretion
| Clearance (CL): | 14.693 | Half-life (T1/2): | 0.534 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.126 |
| Drug-inuced Liver Injury (DILI): | 0.399 | AMES Toxicity: | 0.112 |
| Rat Oral Acute Toxicity: | 0.429 | Maximum Recommended Daily Dose: | 0.544 |
| Skin Sensitization: | 0.549 | Carcinogencity: | 0.557 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.949 |
| Respiratory Toxicity: | 0.643 |
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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 | ||
| ENC004788 |  |
0.577 | D09EBS |  |
0.264 | ||
| ENC001509 |  |
0.529 | D07MGA |  |
0.247 | ||
| ENC005180 |  |
0.481 | D0J4IX |  |
0.229 | ||
| ENC005096 |  |
0.444 | D0H6QU |  |
0.228 | ||
| ENC005327 |  |
0.413 | D0FA2O |  |
0.225 | ||
| ENC002706 |  |
0.403 | D0N0OU |  |
0.222 | ||
| ENC005777 |  |
0.397 | D0YH0N |  |
0.215 | ||
| ENC003584 |  |
0.390 | D03DJL |  |
0.208 | ||
| ENC002336 |  |
0.388 | D02NSF |  |
0.200 | ||
| ENC005230 |  |
0.388 | D06XWB |  |
0.200 | ||