NPs Basic Information
|
Name |
Talanaphthoquinone A
|
| Molecular Formula | C15H16O5 | |
| IUPAC Name* |
5-hydroxy-2-(2-hydroxypropyl)-7-methoxy-3-methylnaphthalene-1,4-dione
|
|
| SMILES |
COc1cc(O)c2c(c1)C(=O)C(CC(C)O)=C(C)C2=O
|
|
| InChI |
InChI=1S/C15H16O5/c1-7(16)4-10-8(2)14(18)13-11(15(10)19)5-9(20-3)6-12(13)17/h5-7,16-17H,4H2,1-3H3/t7-/m0/s1
|
|
| InChIKey |
LXTKTRBOHIQILK-ZETCQYMHSA-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: | 276.29 | ALogp: | 1.9 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.886 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.977 | MDCK Permeability: | 0.00000835 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0.966 |
| Human Intestinal Absorption (HIA): | 0.023 | 20% Bioavailability (F20%): | 0.903 |
| 30% Bioavailability (F30%): | 0.14 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.014 | Plasma Protein Binding (PPB): | 97.50% |
| Volume Distribution (VD): | 0.443 | Fu: | 5.43% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.866 | CYP1A2-substrate: | 0.958 |
| CYP2C19-inhibitor: | 0.084 | CYP2C19-substrate: | 0.336 |
| CYP2C9-inhibitor: | 0.343 | CYP2C9-substrate: | 0.842 |
| CYP2D6-inhibitor: | 0.347 | CYP2D6-substrate: | 0.544 |
| CYP3A4-inhibitor: | 0.112 | CYP3A4-substrate: | 0.218 |
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ADMET: Excretion
| Clearance (CL): | 13.63 | Half-life (T1/2): | 0.899 |
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ADMET: Toxicity
| hERG Blockers: | 0.056 | Human Hepatotoxicity (H-HT): | 0.262 |
| Drug-inuced Liver Injury (DILI): | 0.719 | AMES Toxicity: | 0.381 |
| Rat Oral Acute Toxicity: | 0.147 | Maximum Recommended Daily Dose: | 0.543 |
| Skin Sensitization: | 0.91 | Carcinogencity: | 0.031 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.911 |
| Respiratory Toxicity: | 0.129 |
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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 | ||
| ENC005159 |  |
0.710 | D07MGA |  |
0.267 | ||
| ENC006089 |  |
0.636 | D04UTT |  |
0.260 | ||
| ENC002229 |  |
0.595 | D04KJO |  |
0.255 | ||
| ENC003531 |  |
0.563 | D0D1DI |  |
0.255 | ||
| ENC000930 |  |
0.528 | D0Q1IT |  |
0.255 | ||
| ENC000362 |  |
0.528 | D0MM8N |  |
0.253 | ||
| ENC005227 |  |
0.528 | D0N1FS |  |
0.248 | ||
| ENC002089 |  |
0.521 | D06GCK |  |
0.245 | ||
| ENC000336 |  |
0.514 | D09GYT |  |
0.240 | ||
| ENC000966 |  |
0.514 | D04QST |  |
0.235 | ||