NPs Basic Information
|
Name |
citroisocoumarin
|
| Molecular Formula | C14H14O6 | |
| IUPAC Name* |
6,8-dihydroxy-3-(2-hydroxy-4-oxopentyl)isochromen-1-one
|
|
| SMILES |
CC(=O)CC(O)Cc1cc2cc(O)cc(O)c2c(=O)o1
|
|
| InChI |
InChI=1S/C14H14O6/c1-7(15)2-9(16)5-11-4-8-3-10(17)6-12(18)13(8)14(19)20-11/h3-4,6,9,16-18H,2,5H2,1H3/t9-/m0/s1
|
|
| InChIKey |
OSPHTXUUCFLMQA-VIFPVBQESA-N
|
|
| Synonyms |
NA
|
|
| 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: | 278.26 | ALogp: | 1.1 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 108.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.782 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.907 | MDCK Permeability: | 0.00000884 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.997 |
| Human Intestinal Absorption (HIA): | 0.039 | 20% Bioavailability (F20%): | 0.881 |
| 30% Bioavailability (F30%): | 0.886 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.045 | Plasma Protein Binding (PPB): | 64.43% |
| Volume Distribution (VD): | 0.643 | Fu: | 36.93% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.826 | CYP1A2-substrate: | 0.677 |
| CYP2C19-inhibitor: | 0.068 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.209 | CYP2C9-substrate: | 0.929 |
| CYP2D6-inhibitor: | 0.034 | CYP2D6-substrate: | 0.464 |
| CYP3A4-inhibitor: | 0.054 | CYP3A4-substrate: | 0.205 |
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ADMET: Excretion
| Clearance (CL): | 12.489 | Half-life (T1/2): | 0.857 |
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ADMET: Toxicity
| hERG Blockers: | 0.038 | Human Hepatotoxicity (H-HT): | 0.204 |
| Drug-inuced Liver Injury (DILI): | 0.545 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.05 | Maximum Recommended Daily Dose: | 0.755 |
| Skin Sensitization: | 0.79 | Carcinogencity: | 0.023 |
| Eye Corrosion: | 0.034 | Eye Irritation: | 0.748 |
| Respiratory Toxicity: | 0.068 |
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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 | ||
| ENC002320 |  |
1.000 | D04AIT |  |
0.318 | ||
| ENC005393 |  |
0.738 | D0K8KX |  |
0.310 | ||
| ENC004556 |  |
0.724 | D0E3OF |  |
0.280 | ||
| ENC001569 |  |
0.724 | D07MGA |  |
0.278 | ||
| ENC005299 |  |
0.714 | D02UFG |  |
0.270 | ||
| ENC004438 |  |
0.714 | D08HVR |  |
0.264 | ||
| ENC005394 |  |
0.714 | D04XEG |  |
0.264 | ||
| ENC003206 |  |
0.652 | D0M8RC |  |
0.263 | ||
| ENC002509 |  |
0.641 | D05HFY |  |
0.260 | ||
| ENC001951 |  |
0.638 | D07EXH |  |
0.258 | ||