NPs Basic Information
|
Name |
2,2',3,5'-Tetrahydroxy-3'-methylbenzophenone
|
| Molecular Formula | C14H12O5 | |
| IUPAC Name* |
(2,5-dihydroxy-3-methylphenyl)-(2,3-dihydroxyphenyl)methanone
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|
| SMILES |
CC1=CC(=CC(=C1O)C(=O)C2=C(C(=CC=C2)O)O)O
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|
| InChI |
InChI=1S/C14H12O5/c1-7-5-8(15)6-10(12(7)17)13(18)9-3-2-4-11(16)14(9)19/h2-6,15-17,19H,1H3
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|
| InChIKey |
ALWFRRLNOYSYCX-UHFFFAOYSA-N
|
|
| Synonyms |
2,2',3,5'-tetrahydroxy-3'-methylbenzophenone
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|
| CAS | NA | |
| PubChem CID | 139590409 | |
| 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: | 260.24 | ALogp: | 2.8 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 98.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.378 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.076 | MDCK Permeability: | 0.00001060 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.888 |
| 30% Bioavailability (F30%): | 0.989 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.052 | Plasma Protein Binding (PPB): | 99.50% |
| Volume Distribution (VD): | 0.366 | Fu: | 1.99% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.693 | CYP1A2-substrate: | 0.222 |
| CYP2C19-inhibitor: | 0.09 | CYP2C19-substrate: | 0.052 |
| CYP2C9-inhibitor: | 0.512 | CYP2C9-substrate: | 0.423 |
| CYP2D6-inhibitor: | 0.4 | CYP2D6-substrate: | 0.21 |
| CYP3A4-inhibitor: | 0.401 | CYP3A4-substrate: | 0.167 |
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ADMET: Excretion
| Clearance (CL): | 13.38 | Half-life (T1/2): | 0.918 |
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ADMET: Toxicity
| hERG Blockers: | 0.058 | Human Hepatotoxicity (H-HT): | 0.164 |
| Drug-inuced Liver Injury (DILI): | 0.564 | AMES Toxicity: | 0.731 |
| Rat Oral Acute Toxicity: | 0.192 | Maximum Recommended Daily Dose: | 0.823 |
| Skin Sensitization: | 0.945 | Carcinogencity: | 0.57 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.944 |
| Respiratory Toxicity: | 0.151 |
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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 | ||
| ENC003863 |  |
0.750 | D0K8KX |  |
0.354 | ||
| ENC004765 |  |
0.486 | D0Y7PG |  |
0.346 | ||
| ENC002362 |  |
0.466 | D04AIT |  |
0.346 | ||
| ENC004887 |  |
0.443 | D0H2ZW |  |
0.333 | ||
| ENC004883 |  |
0.443 | D07HBX |  |
0.322 | ||
| ENC003896 |  |
0.434 | D00KRE |  |
0.321 | ||
| ENC005677 |  |
0.429 | D07MGA |  |
0.318 | ||
| ENC003305 |  |
0.406 | D08QJS |  |
0.302 | ||
| ENC003644 |  |
0.400 | D08LFZ |  |
0.299 | ||
| ENC004713 |  |
0.400 | D05FTJ |  |
0.295 | ||