NPs Basic Information
|
Name |
methyl 8-hydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylate
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| Molecular Formula | C16H12O5 | |
| IUPAC Name* |
methyl 8-hydroxy-6-methyl-9-oxoxanthene-1-carboxylate
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|
| SMILES |
CC1=CC(=C2C(=C1)OC3=CC=CC(=C3C2=O)C(=O)OC)O
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| InChI |
InChI=1S/C16H12O5/c1-8-6-10(17)14-12(7-8)21-11-5-3-4-9(16(19)20-2)13(11)15(14)18/h3-7,17H,1-2H3
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|
| InChIKey |
YEKIIDIQOZQXAX-UHFFFAOYSA-N
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|
| Synonyms |
methyl 8-hydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylate; CHEBI:68226; MEGxm0_000516; CHEMBL1812027; ACon1_001729; NCGC00180199-01; methyl 8-hydroxy-6-methyl-9-oxoxanthene-1-carboxylate; Q27136719; 1-Hydroxy-8-(methoxycarbonyl)-3-methyl-9H-xanthene-9-one
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|
| CAS | NA | |
| PubChem CID | 11098071 | |
| ChEMBL ID | CHEMBL1812027 |
*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: | 284.26 | ALogp: | 3.4 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.546 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.796 | MDCK Permeability: | 0.00002020 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.301 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.879 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.099 | Plasma Protein Binding (PPB): | 88.86% |
| Volume Distribution (VD): | 0.673 | Fu: | 8.97% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.971 | CYP1A2-substrate: | 0.931 |
| CYP2C19-inhibitor: | 0.884 | CYP2C19-substrate: | 0.102 |
| CYP2C9-inhibitor: | 0.844 | CYP2C9-substrate: | 0.922 |
| CYP2D6-inhibitor: | 0.712 | CYP2D6-substrate: | 0.674 |
| CYP3A4-inhibitor: | 0.46 | CYP3A4-substrate: | 0.146 |
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ADMET: Excretion
| Clearance (CL): | 2.031 | Half-life (T1/2): | 0.582 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.066 |
| Drug-inuced Liver Injury (DILI): | 0.918 | AMES Toxicity: | 0.518 |
| Rat Oral Acute Toxicity: | 0.024 | Maximum Recommended Daily Dose: | 0.462 |
| Skin Sensitization: | 0.832 | Carcinogencity: | 0.059 |
| Eye Corrosion: | 0.087 | Eye Irritation: | 0.973 |
| Respiratory Toxicity: | 0.189 |
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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 | ||
| ENC005347 |  |
0.794 | D0K8KX |  |
0.341 | ||
| ENC002469 |  |
0.776 | D0G5UB |  |
0.326 | ||
| ENC001749 |  |
0.710 | D06GCK |  |
0.323 | ||
| ENC002462 |  |
0.710 | D0H2ZW |  |
0.322 | ||
| ENC004885 |  |
0.701 | D04AIT |  |
0.318 | ||
| ENC002283 |  |
0.701 | D0Z3DY |  |
0.308 | ||
| ENC003136 |  |
0.681 | D0Y7PG |  |
0.287 | ||
| ENC004886 |  |
0.589 | D0G7IY |  |
0.286 | ||
| ENC002284 |  |
0.589 | D0W7WC |  |
0.283 | ||
| ENC002197 |  |
0.577 | D07MGA |  |
0.280 | ||