NPs Basic Information
|
Name |
cytorhizophin C
|
| Molecular Formula | C17H16O5 | |
| IUPAC Name* |
1-[2-(2,6-dihydroxybenzoyl)-3-hydroxy-5-methylphenyl]propan-1-one
|
|
| SMILES |
CCC(=O)c1cc(C)cc(O)c1C(=O)c1c(O)cccc1O
|
|
| InChI |
InChI=1S/C17H16O5/c1-3-11(18)10-7-9(2)8-14(21)15(10)17(22)16-12(19)5-4-6-13(16)20/h4-8,19-21H,3H2,1-2H3
|
|
| InChIKey |
PBBGCPSCJAEJRA-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: | 300.31 | ALogp: | 2.9 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.748 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.899 | MDCK Permeability: | 0.00001410 |
| Pgp-inhibitor: | 0.014 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.888 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.05 | Plasma Protein Binding (PPB): | 99.84% |
| Volume Distribution (VD): | 0.424 | Fu: | 0.76% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.945 | CYP1A2-substrate: | 0.796 |
| CYP2C19-inhibitor: | 0.347 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.82 | CYP2C9-substrate: | 0.594 |
| CYP2D6-inhibitor: | 0.731 | CYP2D6-substrate: | 0.247 |
| CYP3A4-inhibitor: | 0.635 | CYP3A4-substrate: | 0.149 |
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ADMET: Excretion
| Clearance (CL): | 8.947 | Half-life (T1/2): | 0.326 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.041 |
| Drug-inuced Liver Injury (DILI): | 0.951 | AMES Toxicity: | 0.861 |
| Rat Oral Acute Toxicity: | 0.155 | Maximum Recommended Daily Dose: | 0.204 |
| Skin Sensitization: | 0.762 | Carcinogencity: | 0.599 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.949 |
| Respiratory Toxicity: | 0.071 |
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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 |  |
0.797 | D0Y7PG |  |
0.329 | ||
| ENC004765 |  |
0.716 | D00KRE |  |
0.322 | ||
| ENC003644 |  |
0.569 | D0H2ZW |  |
0.319 | ||
| ENC003620 |  |
0.568 | D08QJS |  |
0.317 | ||
| ENC002375 |  |
0.519 | D0U3YB |  |
0.293 | ||
| ENC005344 |  |
0.488 | D0Z3DY |  |
0.290 | ||
| ENC000936 |  |
0.482 | D04AIT |  |
0.286 | ||
| ENC002109 |  |
0.453 | D0K8KX |  |
0.280 | ||
| ENC004806 |  |
0.448 | D07MGA |  |
0.277 | ||
| ENC004843 |  |
0.438 | D09BHB |  |
0.276 | ||