NPs Basic Information
|
Name |
4-Chloro-1,5-dihydroxy-3-hydroxymethyl-6-methoxycarbonyl-xanthen-9-one
|
| Molecular Formula | C16H11ClO7 | |
| IUPAC Name* |
methyl 5-chloro-4,8-dihydroxy-6-(hydroxymethyl)-9-oxoxanthene-3-carboxylate
|
|
| SMILES |
COC(=O)C1=C(C2=C(C=C1)C(=O)C3=C(C=C(C(=C3O2)Cl)CO)O)O
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|
| InChI |
InChI=1S/C16H11ClO7/c1-23-16(22)8-3-2-7-12(20)10-9(19)4-6(5-18)11(17)15(10)24-14(7)13(8)21/h2-4,18-19,21H,5H2,1H3
|
|
| InChIKey |
ZURCVPJRADWJSG-UHFFFAOYSA-N
|
|
| Synonyms |
4-chloro-1,5-dihydroxy-3-hydroxymethyl-6-methoxycarbonyl-xanthen-9-one
|
|
| CAS | NA | |
| PubChem CID | 139585406 | |
| 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: | 350.7 | ALogp: | 2.9 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 113.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.48 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.038 | MDCK Permeability: | 0.00001460 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.159 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.146 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.026 | Plasma Protein Binding (PPB): | 92.24% |
| Volume Distribution (VD): | 0.853 | Fu: | 10.31% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.897 | CYP1A2-substrate: | 0.715 |
| CYP2C19-inhibitor: | 0.114 | CYP2C19-substrate: | 0.065 |
| CYP2C9-inhibitor: | 0.737 | CYP2C9-substrate: | 0.501 |
| CYP2D6-inhibitor: | 0.151 | CYP2D6-substrate: | 0.169 |
| CYP3A4-inhibitor: | 0.207 | CYP3A4-substrate: | 0.086 |
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ADMET: Excretion
| Clearance (CL): | 5.026 | Half-life (T1/2): | 0.877 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.389 |
| Drug-inuced Liver Injury (DILI): | 0.985 | AMES Toxicity: | 0.431 |
| Rat Oral Acute Toxicity: | 0.055 | Maximum Recommended Daily Dose: | 0.084 |
| Skin Sensitization: | 0.523 | Carcinogencity: | 0.044 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.222 |
| Respiratory Toxicity: | 0.135 |
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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 | ||
| ENC003785 |  |
0.684 | D0K8KX |  |
0.316 | ||
| ENC003814 |  |
0.461 | D06GCK |  |
0.288 | ||
| ENC002690 |  |
0.455 | D0QD1G |  |
0.284 | ||
| ENC002668 |  |
0.455 | D0O6KE |  |
0.283 | ||
| ENC002469 |  |
0.448 | D04AIT |  |
0.281 | ||
| ENC002197 |  |
0.444 | D0U0OT |  |
0.265 | ||
| ENC004289 |  |
0.420 | D0G5UB |  |
0.263 | ||
| ENC003547 |  |
0.416 | D0Q0PR |  |
0.260 | ||
| ENC002462 |  |
0.404 | D07MGA |  |
0.260 | ||
| ENC001749 |  |
0.404 | D0G4KG |  |
0.255 | ||