NPs Basic Information
|
Name |
8-hydroxy-6-methylxanthone-1-carboxylic acid
|
| Molecular Formula | C15H10O5 | |
| IUPAC Name* |
8-hydroxy-6-methyl-9-oxoxanthene-1-carboxylicacid
|
|
| SMILES |
Cc1cc(O)c2c(=O)c3c(C(=O)O)cccc3oc2c1
|
|
| InChI |
InChI=1S/C15H10O5/c1-7-5-9(16)13-11(6-7)20-10-4-2-3-8(15(18)19)12(10)14(13)17/h2-6,16H,1H3,(H,18,19)
|
|
| InChIKey |
PDFFNVIOJNUWTC-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 270.24 | ALogp: | 2.7 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.661 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.779 | MDCK Permeability: | 0.00000733 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.928 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.977 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.061 | Plasma Protein Binding (PPB): | 90.78% |
| Volume Distribution (VD): | 0.595 | Fu: | 6.79% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.455 | CYP1A2-substrate: | 0.525 |
| CYP2C19-inhibitor: | 0.072 | CYP2C19-substrate: | 0.054 |
| CYP2C9-inhibitor: | 0.478 | CYP2C9-substrate: | 0.211 |
| CYP2D6-inhibitor: | 0.504 | CYP2D6-substrate: | 0.136 |
| CYP3A4-inhibitor: | 0.061 | CYP3A4-substrate: | 0.058 |
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ADMET: Excretion
| Clearance (CL): | 1.054 | Half-life (T1/2): | 0.845 |
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ADMET: Toxicity
| hERG Blockers: | 0.042 | Human Hepatotoxicity (H-HT): | 0.113 |
| Drug-inuced Liver Injury (DILI): | 0.986 | AMES Toxicity: | 0.124 |
| Rat Oral Acute Toxicity: | 0.028 | Maximum Recommended Daily Dose: | 0.083 |
| Skin Sensitization: | 0.757 | Carcinogencity: | 0.159 |
| Eye Corrosion: | 0.025 | Eye Irritation: | 0.957 |
| Respiratory Toxicity: | 0.631 |
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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 | ||
| ENC002106 |  |
0.794 | D0K8KX |  |
0.369 | ||
| ENC002469 |  |
0.657 | D0G5UB |  |
0.369 | ||
| ENC001749 |  |
0.620 | D04AIT |  |
0.345 | ||
| ENC004883 |  |
0.615 | D07HBX |  |
0.344 | ||
| ENC004887 |  |
0.615 | D08LFZ |  |
0.333 | ||
| ENC002148 |  |
0.597 | D0H2ZW |  |
0.318 | ||
| ENC002462 |  |
0.597 | D0Z3DY |  |
0.318 | ||
| ENC002283 |  |
0.563 | D0G7IY |  |
0.316 | ||
| ENC004885 |  |
0.563 | D0Y7PG |  |
0.313 | ||
| ENC003136 |  |
0.553 | D09SOA |  |
0.313 | ||