NPs Basic Information
|
Name |
astropaquinone D
|
| Molecular Formula | C16H16O6 | |
| IUPAC Name* |
6-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
|
|
| SMILES |
COc1cc(OC)c2c(c1O)C(=O)C1=C(COC(C)C1)C2=O
|
|
| InChI |
InChI=1S/C16H16O6/c1-7-4-8-9(6-22-7)15(18)12-10(20-2)5-11(21-3)16(19)13(12)14(8)17/h5,7,19H,4,6H2,1-3H3/t7-/m0/s1
|
|
| InChIKey |
JXZVRQBZBGCCCX-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: | 304.3 | ALogp: | 1.9 |
| 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: | 0.904 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.228 | MDCK Permeability: | 0.00000880 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.102 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.008 | Plasma Protein Binding (PPB): | 89.48% |
| Volume Distribution (VD): | 0.949 | Fu: | 12.74% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.94 | CYP1A2-substrate: | 0.932 |
| CYP2C19-inhibitor: | 0.054 | CYP2C19-substrate: | 0.627 |
| CYP2C9-inhibitor: | 0.191 | CYP2C9-substrate: | 0.873 |
| CYP2D6-inhibitor: | 0.532 | CYP2D6-substrate: | 0.502 |
| CYP3A4-inhibitor: | 0.147 | CYP3A4-substrate: | 0.356 |
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ADMET: Excretion
| Clearance (CL): | 4.54 | Half-life (T1/2): | 0.85 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.752 |
| Drug-inuced Liver Injury (DILI): | 0.866 | AMES Toxicity: | 0.797 |
| Rat Oral Acute Toxicity: | 0.096 | Maximum Recommended Daily Dose: | 0.138 |
| Skin Sensitization: | 0.409 | Carcinogencity: | 0.966 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.144 |
| Respiratory Toxicity: | 0.854 |
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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 | ||
| ENC006067 |  |
0.667 | D0C1SF |  |
0.389 | ||
| ENC006065 |  |
0.667 | D06GCK |  |
0.303 | ||
| ENC004459 |  |
0.564 | D02LZB |  |
0.286 | ||
| ENC003141 |  |
0.532 | D09DHY |  |
0.284 | ||
| ENC003531 |  |
0.532 | D01XWG |  |
0.283 | ||
| ENC005550 |  |
0.513 | D0F7CS |  |
0.279 | ||
| ENC003511 |  |
0.513 | D0D4HN |  |
0.272 | ||
| ENC002709 |  |
0.463 | D0C9XJ |  |
0.267 | ||
| ENC001504 |  |
0.463 | D07VLY |  |
0.267 | ||
| ENC005119 |  |
0.463 | D09PJX |  |
0.265 | ||