NPs Basic Information
|
Name |
2,2',5'-Trihydroxy-3-methoxy-3'-methylbenzophenone
|
| Molecular Formula | C15H14O5 | |
| IUPAC Name* |
(2,5-dihydroxy-3-methylphenyl)-(2-hydroxy-3-methoxyphenyl)methanone
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|
| SMILES |
CC1=CC(=CC(=C1O)C(=O)C2=C(C(=CC=C2)OC)O)O
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|
| InChI |
InChI=1S/C15H14O5/c1-8-6-9(16)7-11(13(8)17)14(18)10-4-3-5-12(20-2)15(10)19/h3-7,16-17,19H,1-2H3
|
|
| InChIKey |
QHPKMMMSYHIHCT-UHFFFAOYSA-N
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|
| Synonyms |
2,2',5'-trihydroxy-3-methoxy-3'-methylbenzophenone
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|
| CAS | NA | |
| PubChem CID | 139590410 | |
| ChEMBL ID | NA |
*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: | 274.27 | ALogp: | 3.1 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.591 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.943 | MDCK Permeability: | 0.00001340 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.065 |
| 30% Bioavailability (F30%): | 0.766 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.051 | Plasma Protein Binding (PPB): | 99.90% |
| Volume Distribution (VD): | 0.363 | Fu: | 1.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.844 | CYP1A2-substrate: | 0.891 |
| CYP2C19-inhibitor: | 0.221 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.588 | CYP2C9-substrate: | 0.673 |
| CYP2D6-inhibitor: | 0.479 | CYP2D6-substrate: | 0.437 |
| CYP3A4-inhibitor: | 0.585 | CYP3A4-substrate: | 0.247 |
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ADMET: Excretion
| Clearance (CL): | 12.46 | Half-life (T1/2): | 0.887 |
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ADMET: Toxicity
| hERG Blockers: | 0.069 | Human Hepatotoxicity (H-HT): | 0.068 |
| Drug-inuced Liver Injury (DILI): | 0.311 | AMES Toxicity: | 0.403 |
| Rat Oral Acute Toxicity: | 0.327 | Maximum Recommended Daily Dose: | 0.908 |
| Skin Sensitization: | 0.906 | Carcinogencity: | 0.572 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.936 |
| Respiratory Toxicity: | 0.515 |
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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 | ||
| ENC003862 |  |
0.750 | D07MGA |  |
0.369 | ||
| ENC003896 |  |
0.452 | D0H2ZW |  |
0.322 | ||
| ENC002461 |  |
0.449 | D0Y7PG |  |
0.317 | ||
| ENC002470 |  |
0.438 | D06GCK |  |
0.309 | ||
| ENC000936 |  |
0.422 | D05FTJ |  |
0.300 | ||
| ENC005123 |  |
0.421 | D0K8KX |  |
0.295 | ||
| ENC004765 |  |
0.410 | D0QD1G |  |
0.290 | ||
| ENC002901 |  |
0.408 | D0Y0JH |  |
0.289 | ||
| ENC004890 |  |
0.405 | D04AIT |  |
0.287 | ||
| ENC006012 |  |
0.405 | D0E6OC |  |
0.287 | ||