NPs Basic Information
|
Name |
Talanaphthoquinone B
|
| Molecular Formula | C15H14O6 | |
| IUPAC Name* |
5-hydroxy-2-(hydroxymethyl)-8-methoxy-4-methyl-2,3-dihydrobenzo[g][1]benzofuran-6,9-dione
|
|
| SMILES |
COC1=CC(=O)c2c(O)c(C)c3c(c2C1=O)OC(CO)C3
|
|
| InChI |
InChI=1S/C15H14O6/c1-6-8-3-7(5-16)21-15(8)12-11(13(6)18)9(17)4-10(20-2)14(12)19/h4,7,16,18H,3,5H2,1-2H3
|
|
| InChIKey |
AEIBZWVBDNIQHW-UHFFFAOYSA-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: | 290.27 | ALogp: | 0.9 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.853 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.049 | MDCK Permeability: | 0.00000565 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.058 |
| Human Intestinal Absorption (HIA): | 0.617 | 20% Bioavailability (F20%): | 0.046 |
| 30% Bioavailability (F30%): | 0.923 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.005 | Plasma Protein Binding (PPB): | 93.51% |
| Volume Distribution (VD): | 0.7 | Fu: | 13.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.921 | CYP1A2-substrate: | 0.948 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.113 |
| CYP2C9-inhibitor: | 0.224 | CYP2C9-substrate: | 0.678 |
| CYP2D6-inhibitor: | 0.082 | CYP2D6-substrate: | 0.392 |
| CYP3A4-inhibitor: | 0.103 | CYP3A4-substrate: | 0.148 |
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ADMET: Excretion
| Clearance (CL): | 12.515 | Half-life (T1/2): | 0.836 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.397 |
| Drug-inuced Liver Injury (DILI): | 0.966 | AMES Toxicity: | 0.685 |
| Rat Oral Acute Toxicity: | 0.117 | Maximum Recommended Daily Dose: | 0.299 |
| Skin Sensitization: | 0.86 | Carcinogencity: | 0.064 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.555 |
| Respiratory Toxicity: | 0.23 |
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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 | ||
| ENC002282 |  |
0.762 | D0C1SF |  |
0.258 | ||
| ENC005119 |  |
0.541 | D07MGA |  |
0.255 | ||
| ENC006088 |  |
0.534 | D06XZW |  |
0.254 | ||
| ENC000334 |  |
0.534 | D07VLY |  |
0.244 | ||
| ENC005342 |  |
0.534 | D0C9XJ |  |
0.244 | ||
| ENC003030 |  |
0.521 | D01XWG |  |
0.231 | ||
| ENC000925 |  |
0.520 | D01XDL |  |
0.220 | ||
| ENC005166 |  |
0.493 | D0T8EH |  |
0.213 | ||
| ENC000709 |  |
0.487 | D0CL9S |  |
0.212 | ||
| ENC002036 |  |
0.475 | D06GCK |  |
0.212 | ||