NPs Basic Information
|
Name |
Monodictyphenone
|
| Molecular Formula | C15H12O6 | |
| IUPAC Name* |
2-(2,6-dihydroxybenzoyl)-3-hydroxy-5-methylbenzoic acid
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|
| SMILES |
CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=CC=C2O)O)C(=O)O
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|
| InChI |
InChI=1S/C15H12O6/c1-7-5-8(15(20)21)12(11(18)6-7)14(19)13-9(16)3-2-4-10(13)17/h2-6,16-18H,1H3,(H,20,21)
|
|
| InChIKey |
UMNWQJSVQOCNEM-UHFFFAOYSA-N
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|
| Synonyms |
Monodictyphenone; 2-(2,6-dihydroxybenzoyl)-3-hydroxy-5-methylbenzoic acid; CHEMBL373394; CHEBI:64398; BDBM50204913; Q27133262
|
|
| CAS | NA | |
| PubChem CID | 16114922 | |
| ChEMBL ID | CHEMBL373394 |
*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: | 4 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 115.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.645 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.404 | MDCK Permeability: | 0.00000629 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.039 | 20% Bioavailability (F20%): | 0.789 |
| 30% Bioavailability (F30%): | 0.997 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.075 | Plasma Protein Binding (PPB): | 99.66% |
| Volume Distribution (VD): | 0.341 | Fu: | 1.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.543 | CYP1A2-substrate: | 0.107 |
| CYP2C19-inhibitor: | 0.054 | CYP2C19-substrate: | 0.044 |
| CYP2C9-inhibitor: | 0.556 | CYP2C9-substrate: | 0.098 |
| CYP2D6-inhibitor: | 0.349 | CYP2D6-substrate: | 0.125 |
| CYP3A4-inhibitor: | 0.142 | CYP3A4-substrate: | 0.084 |
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ADMET: Excretion
| Clearance (CL): | 3.706 | Half-life (T1/2): | 0.829 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.177 |
| Drug-inuced Liver Injury (DILI): | 0.987 | AMES Toxicity: | 0.89 |
| Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.029 |
| Skin Sensitization: | 0.721 | Carcinogencity: | 0.381 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.954 |
| Respiratory Toxicity: | 0.318 |
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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 | ||
| ENC004765 |  |
0.867 | D00KRE |  |
0.398 | ||
| ENC005677 |  |
0.797 | D0Y7PG |  |
0.341 | ||
| ENC003644 |  |
0.692 | D07HBX |  |
0.339 | ||
| ENC005344 |  |
0.611 | D0Y0JH |  |
0.329 | ||
| ENC003620 |  |
0.592 | D08LFZ |  |
0.329 | ||
| ENC002375 |  |
0.519 | D08QJS |  |
0.327 | ||
| ENC006012 |  |
0.500 | D0H2ZW |  |
0.315 | ||
| ENC002683 |  |
0.500 | D04AIT |  |
0.310 | ||
| ENC000936 |  |
0.481 | D0C4YC |  |
0.308 | ||
| ENC006051 |  |
0.474 | D01WJL |  |
0.308 | ||