NPs Basic Information
|
Name |
kipukasins O
|
| Molecular Formula | C17H18N2O9 | |
| IUPAC Name* |
[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]2,4-dihydroxy-6-methylbenzoate
|
|
| SMILES |
Cc1cc(O)cc(O)c1C(=O)OC1C(CO)OC(n2ccc(=O)[nH]c2=O)C1O
|
|
| InChI |
InChI=1S/C17H18N2O9/c1-7-4-8(21)5-9(22)12(7)16(25)28-14-10(6-20)27-15(13(14)24)19-3-2-11(23)18-17(19)26/h2-5,10,13-15,20-22,24H,6H2,1H3,(H,18,23,26)
|
|
| InChIKey |
RPWXAZFXHFWFTG-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: |
|
|
|---|
——————————————————————————————————————————
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: | 394.34 | ALogp: | -1.3 |
| HBD: | 5 | HBA: | 10 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 171.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 28 | QED Weighted: | 0.419 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.376 | MDCK Permeability: | 0.00005740 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.261 |
| Human Intestinal Absorption (HIA): | 0.933 | 20% Bioavailability (F20%): | 0.988 |
| 30% Bioavailability (F30%): | 0.988 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.531 | Plasma Protein Binding (PPB): | 50.39% |
| Volume Distribution (VD): | 0.35 | Fu: | 52.91% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.038 | CYP1A2-substrate: | 0.089 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.047 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.14 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.117 |
| CYP3A4-inhibitor: | 0.031 | CYP3A4-substrate: | 0.077 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 11.423 | Half-life (T1/2): | 0.9 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.223 |
| Drug-inuced Liver Injury (DILI): | 0.984 | AMES Toxicity: | 0.036 |
| Rat Oral Acute Toxicity: | 0.017 | Maximum Recommended Daily Dose: | 0.013 |
| Skin Sensitization: | 0.038 | Carcinogencity: | 0.035 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.047 |
——————————————————————————————————————————
*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 | ||
| ENC002576 |  |
0.824 | D0Y7DP |  |
0.506 | ||
| ENC005639 |  |
0.767 | D0OL7F |  |
0.364 | ||
| ENC002632 |  |
0.537 | D03TGJ |  |
0.340 | ||
| ENC000126 |  |
0.506 | D0CL9S |  |
0.326 | ||
| ENC002972 |  |
0.442 | D07XSN |  |
0.326 | ||
| ENC003952 |  |
0.417 | D0G5AG |  |
0.305 | ||
| ENC002973 |  |
0.406 | D0Z8EX |  |
0.290 | ||
| ENC003640 |  |
0.377 | D03KXY |  |
0.287 | ||
| ENC003332 |  |
0.375 | D09PZO |  |
0.284 | ||
| ENC002928 |  |
0.375 | D0TS1Z |  |
0.284 | ||