NPs Basic Information
|
Name |
Asparasone A
|
| Molecular Formula | C18H14O8 | |
| IUPAC Name* |
1,3,6,8-tetrahydroxy-2-(1-hydroxy-3-oxobutyl)anthracene-9,10-dione
|
|
| SMILES |
CC(=O)CC(C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O)O
|
|
| InChI |
InChI=1S/C18H14O8/c1-6(19)2-10(21)15-12(23)5-9-14(18(15)26)17(25)13-8(16(9)24)3-7(20)4-11(13)22/h3-5,10,20-23,26H,2H2,1H3
|
|
| InChIKey |
JXNCVINFWDAYCA-UHFFFAOYSA-N
|
|
| Synonyms |
Asparasone A
|
|
| CAS | NA | |
| PubChem CID | 10808295 | |
| 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: | 358.3 | ALogp: | 1.4 |
| HBD: | 5 | HBA: | 8 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 152.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.475 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.921 | MDCK Permeability: | 0.00000426 |
| Pgp-inhibitor: | 0.015 | Pgp-substrate: | 0.129 |
| Human Intestinal Absorption (HIA): | 0.457 | 20% Bioavailability (F20%): | 0.805 |
| 30% Bioavailability (F30%): | 0.997 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.002 | Plasma Protein Binding (PPB): | 93.95% |
| Volume Distribution (VD): | 0.644 | Fu: | 11.50% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.88 | CYP1A2-substrate: | 0.15 |
| CYP2C19-inhibitor: | 0.029 | CYP2C19-substrate: | 0.047 |
| CYP2C9-inhibitor: | 0.6 | CYP2C9-substrate: | 0.554 |
| CYP2D6-inhibitor: | 0.072 | CYP2D6-substrate: | 0.178 |
| CYP3A4-inhibitor: | 0.105 | CYP3A4-substrate: | 0.05 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 10.225 | Half-life (T1/2): | 0.904 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.067 | Human Hepatotoxicity (H-HT): | 0.119 |
| Drug-inuced Liver Injury (DILI): | 0.973 | AMES Toxicity: | 0.526 |
| Rat Oral Acute Toxicity: | 0.018 | Maximum Recommended Daily Dose: | 0.825 |
| Skin Sensitization: | 0.946 | Carcinogencity: | 0.047 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.911 |
| Respiratory Toxicity: | 0.202 |
——————————————————————————————————————————
*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 | ||
| ENC000935 |  |
0.646 | D0K8KX |  |
0.344 | ||
| ENC001929 |  |
0.646 | D04AIT |  |
0.309 | ||
| ENC000571 |  |
0.632 | D0N1FS |  |
0.303 | ||
| ENC005279 |  |
0.600 | D07MGA |  |
0.300 | ||
| ENC000335 |  |
0.582 | D0AZ8C |  |
0.275 | ||
| ENC000094 |  |
0.577 | D0C9XJ |  |
0.268 | ||
| ENC001058 |  |
0.575 | D07VLY |  |
0.268 | ||
| ENC000864 |  |
0.554 | D01XDL |  |
0.265 | ||
| ENC002296 |  |
0.538 | D01XWG |  |
0.265 | ||
| ENC005489 |  |
0.523 | D0H1AR |  |
0.264 | ||