NPs Basic Information
|
Name |
cytosporaphenone A
|
| Molecular Formula | C15H12O8 | |
| IUPAC Name* |
2-(2,6-dihydroxy-4-methylbenzoyl)-3,4,5-trihydroxybenzoicacid
|
|
| SMILES |
Cc1cc(O)c(C(=O)c2c(C(=O)O)cc(O)c(O)c2O)c(O)c1
|
|
| InChI |
InChI=1S/C15H12O8/c1-5-2-7(16)11(8(17)3-5)13(20)10-6(15(22)23)4-9(18)12(19)14(10)21/h2-4,16-19,21H,1H3,(H,22,23)
|
|
| InChIKey |
ZXIUSGAJYBHHRT-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: | 320.25 | ALogp: | 1.5 |
| HBD: | 6 | HBA: | 7 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 155.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 23 | QED Weighted: | 0.37 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.01 | MDCK Permeability: | 0.00000406 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.628 | 20% Bioavailability (F20%): | 0.968 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.013 | Plasma Protein Binding (PPB): | 98.92% |
| Volume Distribution (VD): | 0.317 | Fu: | 3.35% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.235 | CYP1A2-substrate: | 0.079 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.037 |
| CYP2C9-inhibitor: | 0.476 | CYP2C9-substrate: | 0.051 |
| CYP2D6-inhibitor: | 0.025 | CYP2D6-substrate: | 0.104 |
| CYP3A4-inhibitor: | 0.051 | CYP3A4-substrate: | 0.04 |
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ADMET: Excretion
| Clearance (CL): | 6.837 | Half-life (T1/2): | 0.925 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.418 |
| Drug-inuced Liver Injury (DILI): | 0.99 | AMES Toxicity: | 0.668 |
| Rat Oral Acute Toxicity: | 0.013 | Maximum Recommended Daily Dose: | 0.071 |
| Skin Sensitization: | 0.908 | Carcinogencity: | 0.056 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.902 |
| Respiratory Toxicity: | 0.186 |
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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 |  |
0.634 | D0K8KX |  |
0.333 | ||
| ENC002362 |  |
0.611 | D00KRE |  |
0.319 | ||
| ENC002109 |  |
0.556 | D04AIT |  |
0.297 | ||
| ENC002375 |  |
0.531 | D0Y7PG |  |
0.295 | ||
| ENC004843 |  |
0.518 | D0C4YC |  |
0.254 | ||
| ENC000936 |  |
0.512 | D01WJL |  |
0.254 | ||
| ENC002683 |  |
0.494 | D08LFZ |  |
0.253 | ||
| ENC006012 |  |
0.494 | D07MGA |  |
0.247 | ||
| ENC005677 |  |
0.488 | D06FVX |  |
0.243 | ||
| ENC005979 |  |
0.460 | D08QJS |  |
0.241 | ||