NPs Basic Information
|
Name |
(3S)-3,6,7-trihydroxy-α-tetralone
|
| Molecular Formula | C10H10O4 | |
| IUPAC Name* |
3,6,7-trihydroxy-3,4-dihydro-2H-naphthalen-1-one
|
|
| SMILES |
O=C1CC(O)Cc2cc(O)c(O)cc21
|
|
| InChI |
InChI=1S/C10H10O4/c11-6-1-5-2-9(13)10(14)4-7(5)8(12)3-6/h2,4,6,11,13-14H,1,3H2/t6-/m0/s1
|
|
| InChIKey |
CNUWHXXZZQZHRA-LURJTMIESA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 194.19 | ALogp: | 0.6 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.538 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.814 | MDCK Permeability: | 0.00000698 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.265 |
| Human Intestinal Absorption (HIA): | 0.172 | 20% Bioavailability (F20%): | 0.98 |
| 30% Bioavailability (F30%): | 0.997 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.291 | Plasma Protein Binding (PPB): | 46.31% |
| Volume Distribution (VD): | 0.72 | Fu: | 56.94% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.341 | CYP1A2-substrate: | 0.161 |
| CYP2C19-inhibitor: | 0.037 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.038 | CYP2C9-substrate: | 0.472 |
| CYP2D6-inhibitor: | 0.028 | CYP2D6-substrate: | 0.278 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.181 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 18.122 | Half-life (T1/2): | 0.859 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.096 |
| Drug-inuced Liver Injury (DILI): | 0.357 | AMES Toxicity: | 0.299 |
| Rat Oral Acute Toxicity: | 0.156 | Maximum Recommended Daily Dose: | 0.707 |
| Skin Sensitization: | 0.921 | Carcinogencity: | 0.095 |
| Eye Corrosion: | 0.012 | Eye Irritation: | 0.936 |
| Respiratory Toxicity: | 0.236 |
——————————————————————————————————————————
*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 | ||
| ENC001509 |  |
0.617 | D07MGA |  |
0.286 | ||
| ENC005180 |  |
0.500 | D0V9EN |  |
0.259 | ||
| ENC004789 |  |
0.444 | D07MOX |  |
0.250 | ||
| ENC005302 |  |
0.419 | D08HVR |  |
0.250 | ||
| ENC003000 |  |
0.407 | D04AIT |  |
0.247 | ||
| ENC003360 |  |
0.407 | D0BA6T |  |
0.242 | ||
| ENC004397 |  |
0.407 | D0I3RO |  |
0.242 | ||
| ENC005853 |  |
0.393 | D0K8KX |  |
0.241 | ||
| ENC006107 |  |
0.393 | D07EXH |  |
0.240 | ||
| ENC003216 |  |
0.393 | D04PHC |  |
0.237 | ||