NPs Basic Information
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Name |
(+)-(S)-6-hydroxy-1,8-dimethoxy-3a-methyl-3,3a-dihydrocyclopenta[c]isochromene-2,5-dione
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| Molecular Formula | C15H14O6 | |
| IUPAC Name* |
(3aS)-6-hydroxy-1,8-dimethoxy-3a-methyl-3H-cyclopenta[c]isochromene-2,5-dione
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|
| SMILES |
C[C@]12CC(=O)C(=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)OC
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|
| 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-/m0/s1
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|
| InChIKey |
SALYYFULIMFUTP-HNNXBMFYSA-N
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|
| Synonyms |
CHEMBL4451109; (+)-(S)-6-hydroxy-1,8-dimethoxy-3a-methyl-3,3a-dihydrocyclopenta[c]isochromene-2,5-dione
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|
| CAS | NA | |
| PubChem CID | 139591372 | |
| ChEMBL ID | CHEMBL4451109 |
*Note: the IUPAC Name was collected from PubChem.
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: | 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 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.601 | MDCK Permeability: | 0.00003860 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.469 |
| 30% Bioavailability (F30%): | 0.913 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.334 | Plasma Protein Binding (PPB): | 74.58% |
| Volume Distribution (VD): | 1.003 | Fu: | 13.38% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.977 | CYP1A2-substrate: | 0.886 |
| CYP2C19-inhibitor: | 0.606 | CYP2C19-substrate: | 0.569 |
| CYP2C9-inhibitor: | 0.317 | CYP2C9-substrate: | 0.318 |
| CYP2D6-inhibitor: | 0.868 | CYP2D6-substrate: | 0.112 |
| CYP3A4-inhibitor: | 0.896 | CYP3A4-substrate: | 0.23 |
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ADMET: Excretion
| Clearance (CL): | 12.121 | Half-life (T1/2): | 0.275 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.202 |
| Drug-inuced Liver Injury (DILI): | 0.818 | AMES Toxicity: | 0.098 |
| Rat Oral Acute Toxicity: | 0.413 | Maximum Recommended Daily Dose: | 0.623 |
| Skin Sensitization: | 0.31 | Carcinogencity: | 0.035 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.157 |
| Respiratory Toxicity: | 0.677 |
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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 | ||
 |
D0C1SF |  |
0.312 | ||||
|
D07MGA |  |
0.283 | ||||
|
D06GCK |  |
0.273 | ||||
|
D0G4KG |  |
0.264 | ||||
|
D09DHY |  |
0.245 | ||||
|
D0L1JW |  |
0.245 | ||||
|
D02LZB |  |
0.245 | ||||
|
D0B0AX |  |
0.234 | ||||
|
D0F7CS |  |
0.230 | ||||
|
D09GYT |  |
0.228 | ||||