NPs Basic Information
|
Name |
Koninginin T
|
| Molecular Formula | C17H28O6 | |
| IUPAC Name* |
[(2R,3S,4R,4aR,8S,8aS)-3,4,8a-trihydroxy-2-propyl-2,3,4,4a,5,6,7,8-octahydrochromen-8-yl] 2-methylbut-2-enoate
|
|
| SMILES |
CCC[C@@H]1[C@H]([C@@H]([C@H]2CCC[C@@H]([C@]2(O1)O)OC(=O)C(=CC)C)O)O
|
|
| InChI |
InChI=1S/C17H28O6/c1-4-7-12-15(19)14(18)11-8-6-9-13(17(11,21)23-12)22-16(20)10(3)5-2/h5,11-15,18-19,21H,4,6-9H2,1-3H3/t11-,12-,13+,14-,15-,17+/m1/s1
|
|
| InChIKey |
UUXXSFORGROBMR-QWCKYMPWSA-N
|
|
| Synonyms |
Koninginin T
|
|
| CAS | NA | |
| PubChem CID | 156582571 | |
| 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: | 328.4 | ALogp: | 1.5 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 23 | QED Weighted: | 0.537 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.686 | MDCK Permeability: | 0.00004950 |
| Pgp-inhibitor: | 0.55 | Pgp-substrate: | 0.151 |
| Human Intestinal Absorption (HIA): | 0.1 | 20% Bioavailability (F20%): | 0.028 |
| 30% Bioavailability (F30%): | 0.932 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.123 | Plasma Protein Binding (PPB): | 86.29% |
| Volume Distribution (VD): | 1.549 | Fu: | 9.82% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.069 | CYP1A2-substrate: | 0.358 |
| CYP2C19-inhibitor: | 0.036 | CYP2C19-substrate: | 0.75 |
| CYP2C9-inhibitor: | 0.064 | CYP2C9-substrate: | 0.16 |
| CYP2D6-inhibitor: | 0.022 | CYP2D6-substrate: | 0.136 |
| CYP3A4-inhibitor: | 0.11 | CYP3A4-substrate: | 0.089 |
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ADMET: Excretion
| Clearance (CL): | 7.88 | Half-life (T1/2): | 0.744 |
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ADMET: Toxicity
| hERG Blockers: | 0.106 | Human Hepatotoxicity (H-HT): | 0.135 |
| Drug-inuced Liver Injury (DILI): | 0.262 | AMES Toxicity: | 0.021 |
| Rat Oral Acute Toxicity: | 0.05 | Maximum Recommended Daily Dose: | 0.021 |
| Skin Sensitization: | 0.753 | Carcinogencity: | 0.046 |
| Eye Corrosion: | 0.024 | Eye Irritation: | 0.666 |
| Respiratory Toxicity: | 0.871 |
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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 | ||
| ENC002949 |  |
0.292 | D0E9KA |  |
0.286 | ||
| ENC003397 |  |
0.281 | D05ZYM |  |
0.263 | ||
| ENC002950 |  |
0.281 | D0R0ZL |  |
0.252 | ||
| ENC003055 |  |
0.278 | D0Q0EX |  |
0.252 | ||
| ENC005599 |  |
0.278 | D0D4JO |  |
0.234 | ||
| ENC004291 |  |
0.269 | D0Y7IU |  |
0.233 | ||
| ENC001556 |  |
0.269 | D04QNO |  |
0.233 | ||
| ENC003363 |  |
0.268 | D0M4WA |  |
0.231 | ||
| ENC005832 |  |
0.266 | D0X7XG |  |
0.229 | ||
| ENC005218 |  |
0.264 | D0I8RR |  |
0.225 | ||