NPs Basic Information
|
Name |
(±)-(R/S)-6-Hydroxy-1,8-dimethoxy-3a-methyl-3,3a-dihydrocyclopenta[c]isochromene-2,5-dione
|
| Molecular Formula | C15H14O6 | |
| IUPAC Name* |
6-hydroxy-1,8-dimethoxy-3a-methyl-3H-cyclopenta[c]isochromene-2,5-dione
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|
| SMILES |
COC1=C2c3cc(OC)cc(O)c3C(=O)OC2(C)CC1=O
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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
|
|
| InChIKey |
SALYYFULIMFUTP-UHFFFAOYSA-N
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|
| Synonyms |
NA
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|
| 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: | 290.27 | ALogp: | 1.7 |
| 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: | -4.66 | MDCK Permeability: | 0.00003140 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.029 | 20% Bioavailability (F20%): | 0.383 |
| 30% Bioavailability (F30%): | 0.722 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.209 | Plasma Protein Binding (PPB): | 76.81% |
| Volume Distribution (VD): | 1.017 | Fu: | 10.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.971 | CYP1A2-substrate: | 0.868 |
| CYP2C19-inhibitor: | 0.68 | CYP2C19-substrate: | 0.609 |
| CYP2C9-inhibitor: | 0.373 | CYP2C9-substrate: | 0.451 |
| CYP2D6-inhibitor: | 0.847 | CYP2D6-substrate: | 0.209 |
| CYP3A4-inhibitor: | 0.875 | CYP3A4-substrate: | 0.24 |
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ADMET: Excretion
| Clearance (CL): | 10.939 | Half-life (T1/2): | 0.464 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.154 |
| Drug-inuced Liver Injury (DILI): | 0.788 | AMES Toxicity: | 0.093 |
| Rat Oral Acute Toxicity: | 0.144 | Maximum Recommended Daily Dose: | 0.123 |
| Skin Sensitization: | 0.094 | Carcinogencity: | 0.025 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.087 |
| Respiratory Toxicity: | 0.152 |
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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 | ||
| ENC001970 |  |
1.000 | D0C1SF |  |
0.312 | ||
| ENC004822 |  |
1.000 | D07MGA |  |
0.283 | ||
| ENC002255 |  |
0.500 | D06GCK |  |
0.273 | ||
| ENC001909 |  |
0.458 | D0G4KG |  |
0.264 | ||
| ENC004861 |  |
0.438 | D09DHY |  |
0.245 | ||
| ENC003593 |  |
0.429 | D0L1JW |  |
0.245 | ||
| ENC002563 |  |
0.418 | D02LZB |  |
0.245 | ||
| ENC005470 |  |
0.415 | D0B0AX |  |
0.234 | ||
| ENC003324 |  |
0.408 | D0F7CS |  |
0.230 | ||
| ENC004609 |  |
0.407 | D09GYT |  |
0.228 | ||