NPs Basic Information
|
Name |
Chloroisosulochrin dehydrate
|
| Molecular Formula | C17H13ClO6 | |
| IUPAC Name* |
methyl 4-chloro-8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylate
|
|
| SMILES |
CC1=CC(=C2C(=C1)OC3=C(C2=O)C(=CC(=C3Cl)OC)C(=O)OC)O
|
|
| InChI |
InChI=1S/C17H13ClO6/c1-7-4-9(19)13-10(5-7)24-16-12(15(13)20)8(17(21)23-3)6-11(22-2)14(16)18/h4-6,19H,1-3H3
|
|
| InChIKey |
LXCYTVFSERMJQS-UHFFFAOYSA-N
|
|
| Synonyms |
Chloroisosulochrin dehydrate
|
|
| CAS | NA | |
| PubChem CID | 11824253 | |
| 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: | -4.728 | MDCK Permeability: | 0.00002630 |
| Pgp-inhibitor: | 0.065 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.018 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.045 | Plasma Protein Binding (PPB): | 88.16% |
| Volume Distribution (VD): | 0.747 | Fu: | 9.71% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.873 | CYP1A2-substrate: | 0.968 |
| CYP2C19-inhibitor: | 0.837 | CYP2C19-substrate: | 0.184 |
| CYP2C9-inhibitor: | 0.881 | CYP2C9-substrate: | 0.878 |
| CYP2D6-inhibitor: | 0.394 | CYP2D6-substrate: | 0.403 |
| CYP3A4-inhibitor: | 0.306 | CYP3A4-substrate: | 0.149 |
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ADMET: Excretion
| Clearance (CL): | 4.052 | Half-life (T1/2): | 0.568 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.342 |
| Drug-inuced Liver Injury (DILI): | 0.959 | AMES Toxicity: | 0.41 |
| Rat Oral Acute Toxicity: | 0.074 | Maximum Recommended Daily Dose: | 0.586 |
| Skin Sensitization: | 0.407 | Carcinogencity: | 0.024 |
| Eye Corrosion: | 0.024 | Eye Irritation: | 0.708 |
| Respiratory Toxicity: | 0.516 |
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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 | ||
| ENC003814 |  |
0.884 | D06GCK |  |
0.367 | ||
| ENC003136 |  |
0.684 | D0K8KX |  |
0.302 | ||
| ENC002462 |  |
0.623 | D0G4KG |  |
0.297 | ||
| ENC005168 |  |
0.619 | D0C1SF |  |
0.287 | ||
| ENC005649 |  |
0.605 | D0QD1G |  |
0.274 | ||
| ENC004956 |  |
0.580 | D0W7JZ |  |
0.268 | ||
| ENC002106 |  |
0.577 | D04AIT |  |
0.268 | ||
| ENC001749 |  |
0.543 | D0G5UB |  |
0.263 | ||
| ENC002109 |  |
0.541 | D07MGA |  |
0.260 | ||
| ENC005167 |  |
0.529 | D0O6KE |  |
0.259 | ||