NPs Basic Information
|
Name |
4-Chloro-1-hydroxy-3-methoxy-6-methyl-8-methoxycarbonyl-xanthen-9-one
|
| Molecular Formula | C17H13ClO6 | |
| IUPAC Name* |
methyl 5-chloro-8-hydroxy-6-methoxy-3-methyl-9-oxoxanthene-1-carboxylate
|
|
| SMILES |
CC1=CC(=C2C(=C1)OC3=C(C2=O)C(=CC(=C3Cl)OC)O)C(=O)OC
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|
| InChI |
InChI=1S/C17H13ClO6/c1-7-4-8(17(21)23-3)12-10(5-7)24-16-13(15(12)20)9(19)6-11(22-2)14(16)18/h4-6,19H,1-3H3
|
|
| InChIKey |
MYRRQAHCRTWRND-UHFFFAOYSA-N
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|
| Synonyms |
4-chloro-1-hydroxy-3-methoxy-6-methyl-8-methoxycarbonyl-xanthen-9-one
|
|
| CAS | NA | |
| PubChem CID | 139589443 | |
| 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: | 348.7 | ALogp: | 4.0 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 82.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.553 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.714 | MDCK Permeability: | 0.00002580 |
| Pgp-inhibitor: | 0.069 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.049 | Plasma Protein Binding (PPB): | 88.19% |
| Volume Distribution (VD): | 0.754 | Fu: | 9.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.866 | CYP1A2-substrate: | 0.967 |
| CYP2C19-inhibitor: | 0.832 | CYP2C19-substrate: | 0.17 |
| CYP2C9-inhibitor: | 0.878 | CYP2C9-substrate: | 0.882 |
| CYP2D6-inhibitor: | 0.426 | CYP2D6-substrate: | 0.455 |
| CYP3A4-inhibitor: | 0.289 | CYP3A4-substrate: | 0.141 |
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ADMET: Excretion
| Clearance (CL): | 4.12 | Half-life (T1/2): | 0.491 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.352 |
| Drug-inuced Liver Injury (DILI): | 0.962 | AMES Toxicity: | 0.422 |
| Rat Oral Acute Toxicity: | 0.092 | Maximum Recommended Daily Dose: | 0.523 |
| Skin Sensitization: | 0.396 | Carcinogencity: | 0.025 |
| Eye Corrosion: | 0.02 | Eye Irritation: | 0.669 |
| Respiratory Toxicity: | 0.509 |
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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 | ||
| ENC002197 |  |
0.884 | D06GCK |  |
0.367 | ||
| ENC003136 |  |
0.662 | D0G4KG |  |
0.297 | ||
| ENC005649 |  |
0.649 | D0K8KX |  |
0.289 | ||
| ENC002462 |  |
0.603 | D0C1SF |  |
0.287 | ||
| ENC005168 |  |
0.581 | D0QD1G |  |
0.274 | ||
| ENC002106 |  |
0.557 | D0W7JZ |  |
0.268 | ||
| ENC004956 |  |
0.542 | D04AIT |  |
0.268 | ||
| ENC005167 |  |
0.529 | D0G5UB |  |
0.263 | ||
| ENC001749 |  |
0.506 | D07MGA |  |
0.260 | ||
| ENC002404 |  |
0.506 | D0O6KE |  |
0.259 | ||