NPs Basic Information
|
Name |
Redoxcitrinin
|
| Molecular Formula | C13H16O4 | |
| IUPAC Name* |
2,4-dihydroxy-3,5-dimethyl-6-[(2S)-3-oxobutan-2-yl]benzaldehyde
|
|
| SMILES |
CC1=C(C(=C(C(=C1O)C)O)C=O)[C@H](C)C(=O)C
|
|
| InChI |
InChI=1S/C13H16O4/c1-6(9(4)15)11-7(2)12(16)8(3)13(17)10(11)5-14/h5-6,16-17H,1-4H3/t6-/m1/s1
|
|
| InChIKey |
CBUOBMSAFIYYEJ-ZCFIWIBFSA-N
|
|
| Synonyms |
Redoxcitrinin; Q63392268
|
|
| CAS | NA | |
| PubChem CID | 137628353 | |
| 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: | 236.26 | ALogp: | 2.1 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.791 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.745 | MDCK Permeability: | 0.00000817 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.526 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.672 |
| 30% Bioavailability (F30%): | 0.037 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.502 | Plasma Protein Binding (PPB): | 97.01% |
| Volume Distribution (VD): | 0.676 | Fu: | 1.74% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.208 | CYP1A2-substrate: | 0.918 |
| CYP2C19-inhibitor: | 0.041 | CYP2C19-substrate: | 0.755 |
| CYP2C9-inhibitor: | 0.083 | CYP2C9-substrate: | 0.873 |
| CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.237 |
| CYP3A4-inhibitor: | 0.104 | CYP3A4-substrate: | 0.279 |
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ADMET: Excretion
| Clearance (CL): | 9.367 | Half-life (T1/2): | 0.836 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.134 |
| Drug-inuced Liver Injury (DILI): | 0.075 | AMES Toxicity: | 0.048 |
| Rat Oral Acute Toxicity: | 0.084 | Maximum Recommended Daily Dose: | 0.659 |
| Skin Sensitization: | 0.748 | Carcinogencity: | 0.09 |
| Eye Corrosion: | 0.902 | Eye Irritation: | 0.942 |
| Respiratory Toxicity: | 0.608 |
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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 | ||
| ENC005368 |  |
0.460 | D06JGH |  |
0.250 | ||
| ENC002391 |  |
0.444 | D0L5FY |  |
0.247 | ||
| ENC001359 |  |
0.423 | D0WY9N |  |
0.236 | ||
| ENC001498 |  |
0.407 | D05QDC |  |
0.230 | ||
| ENC003354 |  |
0.407 | D0JO3U |  |
0.222 | ||
| ENC006056 |  |
0.387 | D0Y7PG |  |
0.213 | ||
| ENC001496 |  |
0.386 | D00FSV |  |
0.207 | ||
| ENC004139 |  |
0.373 | D09EBS |  |
0.205 | ||
| ENC004249 |  |
0.371 | D0B1IP |  |
0.202 | ||
| ENC004879 |  |
0.367 | D0O6KE |  |
0.200 | ||