NPs Basic Information
|
Name |
6-hydroxy-astropaquinone B
|
| Molecular Formula | C17H18O7 | |
| IUPAC Name* |
6-hydroxy-1,7,9-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
|
|
| SMILES |
COc1cc(OC)c2c(c1O)C(=O)C1=C(C2=O)C(OC)OC(C)C1
|
|
| InChI |
InChI=1S/C17H18O7/c1-7-5-8-11(17(23-4)24-7)16(20)12-9(21-2)6-10(22-3)15(19)13(12)14(8)18/h6-7,17,19H,5H2,1-4H3/t7-,17+/m0/s1
|
|
| InChIKey |
GADPDPUWGHAZQF-BWKAKNAASA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 334.32 | ALogp: | 1.9 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 91.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.908 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.069 | MDCK Permeability: | 0.00002760 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.053 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.002 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.009 | Plasma Protein Binding (PPB): | 90.71% |
| Volume Distribution (VD): | 0.943 | Fu: | 11.15% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.871 | CYP1A2-substrate: | 0.945 |
| CYP2C19-inhibitor: | 0.038 | CYP2C19-substrate: | 0.561 |
| CYP2C9-inhibitor: | 0.079 | CYP2C9-substrate: | 0.787 |
| CYP2D6-inhibitor: | 0.127 | CYP2D6-substrate: | 0.289 |
| CYP3A4-inhibitor: | 0.109 | CYP3A4-substrate: | 0.404 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 6.374 | Half-life (T1/2): | 0.827 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.57 |
| Drug-inuced Liver Injury (DILI): | 0.938 | AMES Toxicity: | 0.359 |
| Rat Oral Acute Toxicity: | 0.114 | Maximum Recommended Daily Dose: | 0.085 |
| Skin Sensitization: | 0.375 | Carcinogencity: | 0.475 |
| Eye Corrosion: | 0.018 | Eye Irritation: | 0.354 |
| Respiratory Toxicity: | 0.806 |
——————————————————————————————————————————
*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 |  |
0.684 | D0C1SF |  |
0.413 | ||
| ENC006066 |  |
0.667 | D06GCK |  |
0.314 | ||
| ENC006067 |  |
0.585 | D02LZB |  |
0.296 | ||
| ENC002709 |  |
0.543 | D09DHY |  |
0.295 | ||
| ENC003531 |  |
0.519 | D01XWG |  |
0.282 | ||
| ENC003141 |  |
0.519 | D0D4HN |  |
0.282 | ||
| ENC003858 |  |
0.478 | D04TDQ |  |
0.271 | ||
| ENC004459 |  |
0.443 | D0F7CS |  |
0.267 | ||
| ENC003536 |  |
0.432 | D07VLY |  |
0.267 | ||
| ENC005550 |  |
0.432 | D0C9XJ |  |
0.267 | ||