NPs Basic Information
|
Name |
Astropaquinone B
|
| Molecular Formula | C17H18O6 | |
| IUPAC Name* |
(1R,3S)-1,7,9-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
|
|
| SMILES |
C[C@H]1CC2=C([C@@H](O1)OC)C(=O)C3=C(C2=O)C=C(C=C3OC)OC
|
|
| InChI |
InChI=1S/C17H18O6/c1-8-5-10-14(17(22-4)23-8)16(19)13-11(15(10)18)6-9(20-2)7-12(13)21-3/h6-8,17H,5H2,1-4H3/t8-,17+/m0/s1
|
|
| InChIKey |
ZUCKMONTTODKPQ-WNWIJWBNSA-N
|
|
| Synonyms |
Astropaquinone B
|
|
| CAS | NA | |
| PubChem CID | 49765261 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 318.32 | ALogp: | 1.5 |
| HBD: | 0 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 71.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.853 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.011 | MDCK Permeability: | 0.00003070 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.02 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.007 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.038 | Plasma Protein Binding (PPB): | 91.10% |
| Volume Distribution (VD): | 0.858 | Fu: | 8.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.964 | CYP1A2-substrate: | 0.938 |
| CYP2C19-inhibitor: | 0.137 | CYP2C19-substrate: | 0.794 |
| CYP2C9-inhibitor: | 0.137 | CYP2C9-substrate: | 0.863 |
| CYP2D6-inhibitor: | 0.317 | CYP2D6-substrate: | 0.61 |
| CYP3A4-inhibitor: | 0.172 | CYP3A4-substrate: | 0.426 |
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ADMET: Excretion
| Clearance (CL): | 7.188 | Half-life (T1/2): | 0.753 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.648 |
| Drug-inuced Liver Injury (DILI): | 0.953 | AMES Toxicity: | 0.508 |
| Rat Oral Acute Toxicity: | 0.289 | Maximum Recommended Daily Dose: | 0.249 |
| Skin Sensitization: | 0.391 | Carcinogencity: | 0.411 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.226 |
| Respiratory Toxicity: | 0.911 |
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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 | ||
| ENC002709 |  |
0.783 | D0C1SF |  |
0.391 | ||
| ENC006065 |  |
0.684 | D02LZB |  |
0.302 | ||
| ENC003044 |  |
0.575 | D09DHY |  |
0.300 | ||
| ENC001504 |  |
0.538 | D04TDQ |  |
0.276 | ||
| ENC002478 |  |
0.465 | D0F7CS |  |
0.272 | ||
| ENC005584 |  |
0.465 | D09PJX |  |
0.270 | ||
| ENC002579 |  |
0.465 | D06GCK |  |
0.269 | ||
| ENC006066 |  |
0.430 | D01FFA |  |
0.269 | ||
| ENC003587 |  |
0.425 | D0L1JW |  |
0.265 | ||
| ENC000958 |  |
0.425 | D0D4HN |  |
0.265 | ||