NPs Basic Information
|
Name |
kipukasins P
|
| Molecular Formula | C18H20N2O8 | |
| IUPAC Name* |
[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]2-hydroxy-4,6-dimethylbenzoate
|
|
| SMILES |
Cc1cc(C)c(C(=O)OC2C(O)C(CO)OC2n2ccc(=O)[nH]c2=O)c(O)c1
|
|
| InChI |
InChI=1S/C18H20N2O8/c1-8-5-9(2)13(10(22)6-8)17(25)28-15-14(24)11(7-21)27-16(15)20-4-3-12(23)19-18(20)26/h3-6,11,14-16,21-22,24H,7H2,1-2H3,(H,19,23,26)/t11-,14-,15-,16-/m1/s1
|
|
| InChIKey |
PFSBARRSZWZELF-RAEVTNRLSA-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: | 392.36 | ALogp: | -0.7 |
| HBD: | 4 | HBA: | 9 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 151.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 28 | QED Weighted: | 0.522 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.104 | MDCK Permeability: | 0.00009700 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.276 |
| Human Intestinal Absorption (HIA): | 0.942 | 20% Bioavailability (F20%): | 0.799 |
| 30% Bioavailability (F30%): | 0.956 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.525 | Plasma Protein Binding (PPB): | 54.68% |
| Volume Distribution (VD): | 0.375 | Fu: | 42.83% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.044 | CYP1A2-substrate: | 0.143 |
| CYP2C19-inhibitor: | 0.034 | CYP2C19-substrate: | 0.056 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.141 |
| CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.12 |
| CYP3A4-inhibitor: | 0.034 | CYP3A4-substrate: | 0.186 |
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ADMET: Excretion
| Clearance (CL): | 11.33 | Half-life (T1/2): | 0.785 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.297 |
| Drug-inuced Liver Injury (DILI): | 0.986 | AMES Toxicity: | 0.025 |
| Rat Oral Acute Toxicity: | 0.026 | Maximum Recommended Daily Dose: | 0.013 |
| Skin Sensitization: | 0.052 | Carcinogencity: | 0.042 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.027 |
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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 | ||
| ENC005638 |  |
0.767 | D0Y7DP |  |
0.506 | ||
| ENC002576 |  |
0.703 | D0OL7F |  |
0.390 | ||
| ENC002632 |  |
0.537 | D03TGJ |  |
0.340 | ||
| ENC000126 |  |
0.506 | D07XSN |  |
0.326 | ||
| ENC002972 |  |
0.384 | D0CL9S |  |
0.326 | ||
| ENC005169 |  |
0.375 | D0R2KF |  |
0.296 | ||
| ENC003952 |  |
0.364 | D0G5AG |  |
0.292 | ||
| ENC003813 |  |
0.350 | D0Z8EX |  |
0.290 | ||
| ENC002973 |  |
0.350 | D0D4YZ |  |
0.289 | ||
| ENC003748 |  |
0.347 | D0TS1Z |  |
0.284 | ||