NPs Basic Information
|
Name |
2,3,6,8-Tetrahydroxy-1-methylxanthone
|
| Molecular Formula | C14H10O6 | |
| IUPAC Name* |
2,3,6,8-tetrahydroxy-1-methylxanthen-9-one
|
|
| SMILES |
CC1=C(C(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)O
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|
| InChI |
InChI=1S/C14H10O6/c1-5-11-10(4-8(17)13(5)18)20-9-3-6(15)2-7(16)12(9)14(11)19/h2-4,15-18H,1H3
|
|
| InChIKey |
YPBXGIBBOZOVPM-UHFFFAOYSA-N
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|
| Synonyms |
Anomalin A; 548740-86-9; 2,3,6,8-tetrahydroxy-1-methylxanthone; CHEMBL454440; 2,3,6,8-tetrahydroxy-1-methylxanthen-9-one; DTXSID601017507; BDBM50350424; ZINC14761282; NCGC00381290-01!2,3,6,8-tetrahydroxy-1-methylxanthen-9-one
|
|
| CAS | 548740-86-9 | |
| PubChem CID | 10423452 | |
| ChEMBL ID | CHEMBL454440 |
*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: | -5.09 | MDCK Permeability: | 0.00000544 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.242 |
| Human Intestinal Absorption (HIA): | 0.038 | 20% Bioavailability (F20%): | 0.252 |
| 30% Bioavailability (F30%): | 0.993 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.007 | Plasma Protein Binding (PPB): | 94.78% |
| Volume Distribution (VD): | 0.634 | Fu: | 10.55% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.959 | CYP1A2-substrate: | 0.699 |
| CYP2C19-inhibitor: | 0.051 | CYP2C19-substrate: | 0.053 |
| CYP2C9-inhibitor: | 0.572 | CYP2C9-substrate: | 0.796 |
| CYP2D6-inhibitor: | 0.459 | CYP2D6-substrate: | 0.219 |
| CYP3A4-inhibitor: | 0.153 | CYP3A4-substrate: | 0.058 |
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ADMET: Excretion
| Clearance (CL): | 7.265 | Half-life (T1/2): | 0.918 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.058 |
| Drug-inuced Liver Injury (DILI): | 0.948 | AMES Toxicity: | 0.463 |
| Rat Oral Acute Toxicity: | 0.043 | Maximum Recommended Daily Dose: | 0.917 |
| Skin Sensitization: | 0.944 | Carcinogencity: | 0.037 |
| Eye Corrosion: | 0.458 | Eye Irritation: | 0.953 |
| Respiratory Toxicity: | 0.146 |
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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 | ||
| ENC004844 |  |
0.742 | D0K8KX |  |
0.562 | ||
| ENC002018 |  |
0.742 | D04AIT |  |
0.493 | ||
| ENC001574 |  |
0.683 | D07MGA |  |
0.337 | ||
| ENC003471 |  |
0.588 | D06GCK |  |
0.337 | ||
| ENC001750 |  |
0.580 | D07EXH |  |
0.279 | ||
| ENC005647 |  |
0.563 | D0AZ8C |  |
0.267 | ||
| ENC001529 |  |
0.562 | D0FA2O |  |
0.263 | ||
| ENC004289 |  |
0.562 | D0Y7PG |  |
0.241 | ||
| ENC005648 |  |
0.542 | D0U3YB |  |
0.239 | ||
| ENC002462 |  |
0.541 | D02TJS |  |
0.238 | ||