NPs Basic Information
|
Name |
Methyl peniphenone
|
| Molecular Formula | C15H12O6 | |
| IUPAC Name* |
methyl 2-(2,6-dihydroxybenzoyl)-3-hydroxybenzoate
|
|
| SMILES |
COC(=O)C1=C(C(=CC=C1)O)C(=O)C2=C(C=CC=C2O)O
|
|
| InChI |
InChI=1S/C15H12O6/c1-21-15(20)8-4-2-5-9(16)12(8)14(19)13-10(17)6-3-7-11(13)18/h2-7,16-18H,1H3
|
|
| InChIKey |
KHHJYIHJODJKBJ-UHFFFAOYSA-N
|
|
| Synonyms |
methyl peniphenone
|
|
| CAS | NA | |
| PubChem CID | 139584437 | |
| 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: | 288.25 | ALogp: | 2.6 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.592 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.904 | MDCK Permeability: | 0.00001350 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.061 | 20% Bioavailability (F20%): | 0.435 |
| 30% Bioavailability (F30%): | 0.991 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.264 | Plasma Protein Binding (PPB): | 99.50% |
| Volume Distribution (VD): | 0.417 | Fu: | 1.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.964 | CYP1A2-substrate: | 0.458 |
| CYP2C19-inhibitor: | 0.495 | CYP2C19-substrate: | 0.055 |
| CYP2C9-inhibitor: | 0.769 | CYP2C9-substrate: | 0.813 |
| CYP2D6-inhibitor: | 0.75 | CYP2D6-substrate: | 0.26 |
| CYP3A4-inhibitor: | 0.726 | CYP3A4-substrate: | 0.15 |
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ADMET: Excretion
| Clearance (CL): | 11.715 | Half-life (T1/2): | 0.615 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.043 |
| Drug-inuced Liver Injury (DILI): | 0.961 | AMES Toxicity: | 0.894 |
| Rat Oral Acute Toxicity: | 0.036 | Maximum Recommended Daily Dose: | 0.023 |
| Skin Sensitization: | 0.6 | Carcinogencity: | 0.619 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.981 |
| Respiratory Toxicity: | 0.054 |
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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 | ||
| ENC003644 |  |
0.790 | D0Y0JH |  |
0.392 | ||
| ENC002362 |  |
0.592 | D00KRE |  |
0.345 | ||
| ENC004765 |  |
0.569 | D08QJS |  |
0.337 | ||
| ENC005677 |  |
0.568 | D0Y7PG |  |
0.321 | ||
| ENC002283 |  |
0.487 | D0U1OM |  |
0.318 | ||
| ENC004885 |  |
0.487 | D07HBX |  |
0.313 | ||
| ENC002375 |  |
0.476 | D0L5PO |  |
0.313 | ||
| ENC002976 |  |
0.471 | D02IHW |  |
0.310 | ||
| ENC002284 |  |
0.456 | D0E6OC |  |
0.305 | ||
| ENC004886 |  |
0.456 | D05FTJ |  |
0.305 | ||