NPs Basic Information
|
Name |
2,8-Dimethoxy-1,6-dimethoxycarbonyl-xanthen-9-one
|
| Molecular Formula | C19H16O8 | |
| IUPAC Name* |
dimethyl 2,8-dimethoxy-9-oxoxanthene-1,6-dicarboxylate
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|
| SMILES |
COC1=C(C2=C(C=C1)OC3=C(C2=O)C(=CC(=C3)C(=O)OC)OC)C(=O)OC
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|
| InChI |
InChI=1S/C19H16O8/c1-23-10-5-6-11-15(16(10)19(22)26-4)17(20)14-12(24-2)7-9(18(21)25-3)8-13(14)27-11/h5-8H,1-4H3
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|
| InChIKey |
JJGQDIBMHJAORS-UHFFFAOYSA-N
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|
| Synonyms |
2,8-dimethoxy-1,6-dimethoxycarbonyl-xanthen-9-one
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|
| CAS | NA | |
| PubChem CID | 139584386 | |
| 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: | 372.3 | ALogp: | 2.6 |
| HBD: | 0 | HBA: | 8 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 97.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 27 | QED Weighted: | 0.508 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.726 | MDCK Permeability: | 0.00006130 |
| Pgp-inhibitor: | 0.989 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.189 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.515 | Plasma Protein Binding (PPB): | 71.21% |
| Volume Distribution (VD): | 0.979 | Fu: | 21.20% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.809 | CYP1A2-substrate: | 0.984 |
| CYP2C19-inhibitor: | 0.874 | CYP2C19-substrate: | 0.465 |
| CYP2C9-inhibitor: | 0.844 | CYP2C9-substrate: | 0.913 |
| CYP2D6-inhibitor: | 0.233 | CYP2D6-substrate: | 0.726 |
| CYP3A4-inhibitor: | 0.561 | CYP3A4-substrate: | 0.166 |
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ADMET: Excretion
| Clearance (CL): | 5.384 | Half-life (T1/2): | 0.751 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.14 |
| Drug-inuced Liver Injury (DILI): | 0.933 | AMES Toxicity: | 0.285 |
| Rat Oral Acute Toxicity: | 0.018 | Maximum Recommended Daily Dose: | 0.061 |
| Skin Sensitization: | 0.162 | Carcinogencity: | 0.014 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.757 |
| Respiratory Toxicity: | 0.066 |
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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 | ||
| ENC002404 |  |
0.772 | D06GCK |  |
0.388 | ||
| ENC002148 |  |
0.506 | D09DHY |  |
0.363 | ||
| ENC001749 |  |
0.489 | D02LZB |  |
0.342 | ||
| ENC002135 |  |
0.473 | D0NJ3V |  |
0.318 | ||
| ENC004289 |  |
0.473 | D0A8FB |  |
0.310 | ||
| ENC005167 |  |
0.464 | D01FFA |  |
0.310 | ||
| ENC002668 |  |
0.457 | D04OSE |  |
0.306 | ||
| ENC005168 |  |
0.450 | D09HDR |  |
0.304 | ||
| ENC006013 |  |
0.435 | D0J4JM |  |
0.303 | ||
| ENC003136 |  |
0.427 | D06TQZ |  |
0.297 | ||