NPs Basic Information
|
Name |
5,9,11-Trimethoxy-3,13-dihydroxy benzophenone
|
| Molecular Formula | C16H16O6 | |
| IUPAC Name* |
(4-hydroxy-3,5-dimethoxyphenyl)-(3-hydroxy-5-methoxyphenyl)methanone
|
|
| SMILES |
COC1=CC(=CC(=C1)O)C(=O)C2=CC(=C(C(=C2)OC)O)OC
|
|
| InChI |
InChI=1S/C16H16O6/c1-20-12-5-9(4-11(17)8-12)15(18)10-6-13(21-2)16(19)14(7-10)22-3/h4-8,17,19H,1-3H3
|
|
| InChIKey |
JQEFCOJCKKFSDF-UHFFFAOYSA-N
|
|
| Synonyms |
5,9,11-trimethoxy-3,13-dihydroxy benzophenone
|
|
| CAS | NA | |
| PubChem CID | 162787781 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 304.29 | ALogp: | 1.5 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.826 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.809 | MDCK Permeability: | 0.00002640 |
| Pgp-inhibitor: | 0.142 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.029 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.503 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.079 | Plasma Protein Binding (PPB): | 95.53% |
| Volume Distribution (VD): | 0.601 | Fu: | 7.56% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.95 | CYP1A2-substrate: | 0.944 |
| CYP2C19-inhibitor: | 0.218 | CYP2C19-substrate: | 0.085 |
| CYP2C9-inhibitor: | 0.342 | CYP2C9-substrate: | 0.829 |
| CYP2D6-inhibitor: | 0.331 | CYP2D6-substrate: | 0.663 |
| CYP3A4-inhibitor: | 0.79 | CYP3A4-substrate: | 0.341 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 9.273 | Half-life (T1/2): | 0.932 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.097 | Human Hepatotoxicity (H-HT): | 0.154 |
| Drug-inuced Liver Injury (DILI): | 0.3 | AMES Toxicity: | 0.029 |
| Rat Oral Acute Toxicity: | 0.022 | Maximum Recommended Daily Dose: | 0.276 |
| Skin Sensitization: | 0.398 | Carcinogencity: | 0.024 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.457 |
| Respiratory Toxicity: | 0.36 |
——————————————————————————————————————————
*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 | ||
| ENC000367 |  |
0.516 | D06GCK |  |
0.402 | ||
| ENC004830 |  |
0.516 | D0A8FB |  |
0.353 | ||
| ENC002461 |  |
0.488 | D0AO5H |  |
0.311 | ||
| ENC005938 |  |
0.476 | D0Y7PG |  |
0.310 | ||
| ENC005931 |  |
0.471 | D0NJ3V |  |
0.310 | ||
| ENC005978 |  |
0.460 | D07MGA |  |
0.301 | ||
| ENC002468 |  |
0.460 | D0VU8Q |  |
0.301 | ||
| ENC002783 |  |
0.452 | D09DHY |  |
0.296 | ||
| ENC001772 |  |
0.449 | D0D4HN |  |
0.295 | ||
| ENC004806 |  |
0.443 | D0W7JZ |  |
0.291 | ||