NPs Basic Information
|
Name |
(-)-(R)-6-hydroxy-1,8-dimethoxy-3a-methyl-3,3a-dihydrocyclopenta[c]isochromene-2,5-dione
|
| Molecular Formula | C15H14O6 | |
| IUPAC Name* |
(3aR)-6-hydroxy-1,8-dimethoxy-3a-methyl-3H-cyclopenta[c]isochromene-2,5-dione
|
|
| SMILES |
C[C@@]12CC(=O)C(=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)OC
|
|
| InChI |
InChI=1S/C15H14O6/c1-15-6-10(17)13(20-3)12(15)8-4-7(19-2)5-9(16)11(8)14(18)21-15/h4-5,16H,6H2,1-3H3/t15-/m1/s1
|
|
| InChIKey |
SALYYFULIMFUTP-OAHLLOKOSA-N
|
|
| Synonyms |
CHEMBL4519544; (-)-(R)-6-hydroxy-1,8-dimethoxy-3a-methyl-3,3a-dihydrocyclopenta[c]isochromene-2,5-dione
|
|
| CAS | NA | |
| PubChem CID | 139591371 | |
| ChEMBL ID | CHEMBL4519544 |
*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: | 290.27 | ALogp: | 1.5 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 82.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.841 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.716 | MDCK Permeability: | 0.00002770 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.027 | 20% Bioavailability (F20%): | 0.461 |
| 30% Bioavailability (F30%): | 0.856 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.179 | Plasma Protein Binding (PPB): | 79.91% |
| Volume Distribution (VD): | 1.011 | Fu: | 9.67% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.972 | CYP1A2-substrate: | 0.869 |
| CYP2C19-inhibitor: | 0.733 | CYP2C19-substrate: | 0.534 |
| CYP2C9-inhibitor: | 0.461 | CYP2C9-substrate: | 0.49 |
| CYP2D6-inhibitor: | 0.846 | CYP2D6-substrate: | 0.225 |
| CYP3A4-inhibitor: | 0.836 | CYP3A4-substrate: | 0.239 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 8.076 | Half-life (T1/2): | 0.413 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.123 |
| Drug-inuced Liver Injury (DILI): | 0.814 | AMES Toxicity: | 0.096 |
| Rat Oral Acute Toxicity: | 0.128 | Maximum Recommended Daily Dose: | 0.289 |
| Skin Sensitization: | 0.097 | Carcinogencity: | 0.026 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.214 |
| Respiratory Toxicity: | 0.084 |
——————————————————————————————————————————
*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 | ||
| ENC003954 |  |
1.000 | D0C1SF |  |
0.312 | ||
| ENC004824 |  |
1.000 | D07MGA |  |
0.283 | ||
| ENC005309 |  |
0.762 | D06GCK |  |
0.273 | ||
| ENC002837 |  |
0.608 | D0G4KG |  |
0.264 | ||
| ENC002171 |  |
0.562 | D09DHY |  |
0.245 | ||
| ENC006072 |  |
0.548 | D0L1JW |  |
0.245 | ||
| ENC006071 |  |
0.539 | D02LZB |  |
0.245 | ||
| ENC005111 |  |
0.521 | D0B0AX |  |
0.234 | ||
| ENC002311 |  |
0.520 | D0F7CS |  |
0.230 | ||
| ENC004059 |  |
0.513 | D09GYT |  |
0.228 | ||