NPs Basic Information
|
Name |
Astropaquinone C
|
| Molecular Formula | C16H16O6 | |
| IUPAC Name* |
(1R,3S)-1-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
|
|
| SMILES |
C[C@H]1CC2=C([C@@H](O1)O)C(=O)C3=C(C2=O)C=C(C=C3OC)OC
|
|
| InChI |
InChI=1S/C16H16O6/c1-7-4-9-13(16(19)22-7)15(18)12-10(14(9)17)5-8(20-2)6-11(12)21-3/h5-7,16,19H,4H2,1-3H3/t7-,16+/m0/s1
|
|
| InChIKey |
PJDRPXKBIRDAFE-HYORBCNSSA-N
|
|
| Synonyms |
Astropaquinone C
|
|
| CAS | NA | |
| PubChem CID | 49765349 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 304.29 | ALogp: | 1.0 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 82.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.9 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.974 | MDCK Permeability: | 0.00001730 |
| Pgp-inhibitor: | 0.041 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.004 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.04 | Plasma Protein Binding (PPB): | 93.72% |
| Volume Distribution (VD): | 0.641 | Fu: | 8.42% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.832 | CYP1A2-substrate: | 0.955 |
| CYP2C19-inhibitor: | 0.155 | CYP2C19-substrate: | 0.558 |
| CYP2C9-inhibitor: | 0.49 | CYP2C9-substrate: | 0.884 |
| CYP2D6-inhibitor: | 0.55 | CYP2D6-substrate: | 0.656 |
| CYP3A4-inhibitor: | 0.218 | CYP3A4-substrate: | 0.136 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 12.745 | Half-life (T1/2): | 0.727 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.153 |
| Drug-inuced Liver Injury (DILI): | 0.888 | AMES Toxicity: | 0.227 |
| Rat Oral Acute Toxicity: | 0.062 | Maximum Recommended Daily Dose: | 0.225 |
| Skin Sensitization: | 0.533 | Carcinogencity: | 0.089 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.394 |
| Respiratory Toxicity: | 0.582 |
——————————————————————————————————————————
*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 | ||
| ENC002708 |  |
0.783 | D0C1SF |  |
0.359 | ||
| ENC001504 |  |
0.579 | D01XWG |  |
0.283 | ||
| ENC006065 |  |
0.543 | D0F7CS |  |
0.279 | ||
| ENC003044 |  |
0.538 | D07MGA |  |
0.274 | ||
| ENC003587 |  |
0.476 | D02LZB |  |
0.274 | ||
| ENC000958 |  |
0.476 | D09DHY |  |
0.273 | ||
| ENC006066 |  |
0.463 | D0L1JW |  |
0.273 | ||
| ENC002439 |  |
0.459 | D0D4HN |  |
0.272 | ||
| ENC005076 |  |
0.452 | D07VLY |  |
0.267 | ||
| ENC000941 |  |
0.451 | D0C9XJ |  |
0.267 | ||