NPs Basic Information
|
Name |
1,3,5,6-Tetrahydroxy-8-methylxanthone
|
| Molecular Formula | C14H10O6 | |
| IUPAC Name* |
3,4,6,8-tetrahydroxy-1-methylxanthen-9-one
|
|
| SMILES |
CC1=CC(=C(C2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)O
|
|
| InChI |
InChI=1S/C14H10O6/c1-5-2-8(17)12(18)14-10(5)13(19)11-7(16)3-6(15)4-9(11)20-14/h2-4,15-18H,1H3
|
|
| InChIKey |
REMPMEBGVJJOHV-UHFFFAOYSA-N
|
|
| Synonyms |
1,3,5,6-tetrahydroxy-8-methylxanthone; CHEMBL465184
|
|
| CAS | NA | |
| PubChem CID | 10401107 | |
| ChEMBL ID | CHEMBL465184 |
*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: | 274.22 | ALogp: | 2.5 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.37 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.105 | MDCK Permeability: | 0.00000591 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.068 |
| Human Intestinal Absorption (HIA): | 0.027 | 20% Bioavailability (F20%): | 0.065 |
| 30% Bioavailability (F30%): | 0.961 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.01 | Plasma Protein Binding (PPB): | 94.33% |
| Volume Distribution (VD): | 0.696 | Fu: | 11.12% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.959 | CYP1A2-substrate: | 0.765 |
| CYP2C19-inhibitor: | 0.048 | CYP2C19-substrate: | 0.053 |
| CYP2C9-inhibitor: | 0.579 | CYP2C9-substrate: | 0.766 |
| CYP2D6-inhibitor: | 0.283 | CYP2D6-substrate: | 0.203 |
| CYP3A4-inhibitor: | 0.129 | CYP3A4-substrate: | 0.061 |
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ADMET: Excretion
| Clearance (CL): | 7.238 | Half-life (T1/2): | 0.915 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.077 |
| Drug-inuced Liver Injury (DILI): | 0.975 | AMES Toxicity: | 0.55 |
| Rat Oral Acute Toxicity: | 0.098 | Maximum Recommended Daily Dose: | 0.905 |
| Skin Sensitization: | 0.92 | Carcinogencity: | 0.042 |
| Eye Corrosion: | 0.121 | Eye Irritation: | 0.937 |
| Respiratory Toxicity: | 0.171 |
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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 | ||
| ENC005647 |  |
0.762 | D0K8KX |  |
0.562 | ||
| ENC002024 |  |
0.742 | D04AIT |  |
0.493 | ||
| ENC001574 |  |
0.656 | D07MGA |  |
0.337 | ||
| ENC004844 |  |
0.636 | D06GCK |  |
0.323 | ||
| ENC002516 |  |
0.586 | D07EXH |  |
0.279 | ||
| ENC005649 |  |
0.586 | D0FA2O |  |
0.278 | ||
| ENC001652 |  |
0.582 | D0AZ8C |  |
0.267 | ||
| ENC001529 |  |
0.562 | D0Y7PG |  |
0.241 | ||
| ENC001750 |  |
0.557 | D0U3YB |  |
0.239 | ||
| ENC003471 |  |
0.543 | D0G4KG |  |
0.230 | ||