NPs Basic Information
|
Name |
Isomonodictyphenone
|
| Molecular Formula | C15H12O6 | |
| IUPAC Name* |
2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxybenzoicacid
|
|
| SMILES |
Cc1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
|
|
| InChI |
InChI=1S/C15H12O6/c1-7-5-10(17)13(11(18)6-7)14(19)12-8(15(20)21)3-2-4-9(12)16/h2-6,16-18H,1H3,(H,20,21)
|
|
| InChIKey |
KNXAGUANLPVZSV-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 2.0 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 115.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.645 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.419 | MDCK Permeability: | 0.00000616 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.051 | 20% Bioavailability (F20%): | 0.713 |
| 30% Bioavailability (F30%): | 0.997 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.077 | Plasma Protein Binding (PPB): | 99.61% |
| Volume Distribution (VD): | 0.339 | Fu: | 1.03% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.569 | CYP1A2-substrate: | 0.112 |
| CYP2C19-inhibitor: | 0.059 | CYP2C19-substrate: | 0.044 |
| CYP2C9-inhibitor: | 0.556 | CYP2C9-substrate: | 0.107 |
| CYP2D6-inhibitor: | 0.333 | CYP2D6-substrate: | 0.126 |
| CYP3A4-inhibitor: | 0.151 | CYP3A4-substrate: | 0.083 |
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ADMET: Excretion
| Clearance (CL): | 3.777 | Half-life (T1/2): | 0.823 |
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ADMET: Toxicity
| hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.208 |
| Drug-inuced Liver Injury (DILI): | 0.987 | AMES Toxicity: | 0.86 |
| Rat Oral Acute Toxicity: | 0.029 | Maximum Recommended Daily Dose: | 0.026 |
| Skin Sensitization: | 0.696 | Carcinogencity: | 0.283 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.945 |
| Respiratory Toxicity: | 0.35 |
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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 | ||
| ENC002362 |  |
0.867 | D00KRE |  |
0.398 | ||
| ENC005677 |  |
0.716 | D07HBX |  |
0.361 | ||
| ENC003644 |  |
0.692 | D0Y0JH |  |
0.346 | ||
| ENC005344 |  |
0.634 | D0Y7PG |  |
0.341 | ||
| ENC003620 |  |
0.569 | D08QJS |  |
0.340 | ||
| ENC002375 |  |
0.558 | D08LFZ |  |
0.329 | ||
| ENC000936 |  |
0.519 | D0GY5Z |  |
0.319 | ||
| ENC002109 |  |
0.488 | D0H2ZW |  |
0.315 | ||
| ENC003862 |  |
0.486 | D04AIT |  |
0.310 | ||
| ENC006012 |  |
0.481 | D09SOA |  |
0.309 | ||