NPs Basic Information
|
Name |
(7s)-7-Hydroxy-3,7-dimethyl-isochromene-6,8-dione
|
| Molecular Formula | C11H10O4 | |
| IUPAC Name* |
(7S)-7-hydroxy-3,7-dimethylisochromene-6,8-dione
|
|
| SMILES |
CC1=CC2=CC(=O)[C@](C(=O)C2=CO1)(C)O
|
|
| InChI |
InChI=1S/C11H10O4/c1-6-3-7-4-9(12)11(2,14)10(13)8(7)5-15-6/h3-5,14H,1-2H3/t11-/m0/s1
|
|
| InChIKey |
IKGMEBGNCSOABM-NSHDSACASA-N
|
|
| Synonyms |
(7s)-7-hydroxy-3,7-dimethyl-isochromene-6,8-dione
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|
| CAS | NA | |
| PubChem CID | 139593698 | |
| ChEMBL ID | NA |
*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: | 206.19 | ALogp: | 0.1 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.601 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.652 | MDCK Permeability: | 0.00002310 |
| Pgp-inhibitor: | 0.364 | Pgp-substrate: | 0.015 |
| Human Intestinal Absorption (HIA): | 0.578 | 20% Bioavailability (F20%): | 0.961 |
| 30% Bioavailability (F30%): | 0.011 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.865 | Plasma Protein Binding (PPB): | 61.43% |
| Volume Distribution (VD): | 1.326 | Fu: | 35.39% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.7 | CYP1A2-substrate: | 0.291 |
| CYP2C19-inhibitor: | 0.131 | CYP2C19-substrate: | 0.695 |
| CYP2C9-inhibitor: | 0.042 | CYP2C9-substrate: | 0.061 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.047 |
| CYP3A4-inhibitor: | 0.099 | CYP3A4-substrate: | 0.671 |
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ADMET: Excretion
| Clearance (CL): | 1.502 | Half-life (T1/2): | 0.779 |
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ADMET: Toxicity
| hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.93 |
| Drug-inuced Liver Injury (DILI): | 0.44 | AMES Toxicity: | 0.976 |
| Rat Oral Acute Toxicity: | 0.785 | Maximum Recommended Daily Dose: | 0.904 |
| Skin Sensitization: | 0.94 | Carcinogencity: | 0.795 |
| Eye Corrosion: | 0.01 | Eye Irritation: | 0.418 |
| Respiratory Toxicity: | 0.897 |
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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 | ||
| ENC005364 |  |
0.457 | D03GET |  |
0.246 | ||
| ENC004374 |  |
0.438 | D0K7LU |  |
0.219 | ||
| ENC002773 |  |
0.433 | D07JGT |  |
0.211 | ||
| ENC004373 |  |
0.420 | D08EOD |  |
0.209 | ||
| ENC003108 |  |
0.417 | D0U4VT |  |
0.204 | ||
| ENC002774 |  |
0.397 | D0N0OU |  |
0.200 | ||
| ENC003643 |  |
0.375 | D0Z8EX |  |
0.200 | ||
| ENC003295 |  |
0.338 | D0SN9T |  |
0.198 | ||
| ENC004375 |  |
0.326 | D0C1SF |  |
0.193 | ||
| ENC001880 |  |
0.318 | D09JBP |  |
0.193 | ||