NPs Basic Information
|
Name |
Kipukasin I
|
| Molecular Formula | C18H20N2O9 | |
| IUPAC Name* |
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 4-hydroxy-2-methoxy-6-methylbenzoate
|
|
| SMILES |
CC1=CC(=CC(=C1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=CC(=O)NC3=O)CO)OC)O
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|
| InChI |
InChI=1S/C18H20N2O9/c1-8-5-9(22)6-10(27-2)13(8)17(25)29-15-11(7-21)28-16(14(15)24)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
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|
| InChIKey |
LOUBNBRAJPSMEC-RAEVTNRLSA-N
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|
| Synonyms |
Kipukasin I; ZINC31160371
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|
| CAS | NA | |
| PubChem CID | 38353028 | |
| ChEMBL ID | NA |
*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: | 408.4 | ALogp: | -0.6 |
| HBD: | 4 | HBA: | 9 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 155.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 29 | QED Weighted: | 0.479 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.323 | MDCK Permeability: | 0.00003170 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.161 |
| Human Intestinal Absorption (HIA): | 0.928 | 20% Bioavailability (F20%): | 0.848 |
| 30% Bioavailability (F30%): | 0.982 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.471 | Plasma Protein Binding (PPB): | 31.91% |
| Volume Distribution (VD): | 0.463 | Fu: | 52.64% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.054 | CYP1A2-substrate: | 0.12 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.057 |
| CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.437 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.123 |
| CYP3A4-inhibitor: | 0.034 | CYP3A4-substrate: | 0.114 |
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ADMET: Excretion
| Clearance (CL): | 9.447 | Half-life (T1/2): | 0.89 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.9 |
| Drug-inuced Liver Injury (DILI): | 0.988 | AMES Toxicity: | 0.026 |
| Rat Oral Acute Toxicity: | 0.003 | Maximum Recommended Daily Dose: | 0.017 |
| Skin Sensitization: | 0.033 | Carcinogencity: | 0.022 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.021 |
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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 |  |
0.824 | D0Y7DP |  |
0.488 | ||
| ENC005639 |  |
0.703 | D0OL7F |  |
0.380 | ||
| ENC002632 |  |
0.536 | D03TGJ |  |
0.330 | ||
| ENC000126 |  |
0.488 | D0CL9S |  |
0.316 | ||
| ENC002972 |  |
0.400 | D07XSN |  |
0.316 | ||
| ENC003952 |  |
0.367 | D0D4YZ |  |
0.292 | ||
| ENC002973 |  |
0.366 | D0R2KF |  |
0.287 | ||
| ENC002725 |  |
0.362 | D0G5AG |  |
0.283 | ||
| ENC003813 |  |
0.353 | D0Z8EX |  |
0.281 | ||
| ENC002461 |  |
0.353 | D0B8UJ |  |
0.280 | ||