NPs Basic Information
|
Name |
Koninginin U
|
| Molecular Formula | C12H18O3 | |
| IUPAC Name* |
(2R)-2-hydroxy-2-propyl-4,6,7,8-tetrahydro-3H-chromen-5-one
|
|
| SMILES |
CCC[C@@]1(CCC2=C(O1)CCCC2=O)O
|
|
| InChI |
InChI=1S/C12H18O3/c1-2-7-12(14)8-6-9-10(13)4-3-5-11(9)15-12/h14H,2-8H2,1H3/t12-/m1/s1
|
|
| InChIKey |
NYWDNCMJSZYMGN-GFCCVEGCSA-N
|
|
| Synonyms |
Koninginin U
|
|
| CAS | NA | |
| PubChem CID | 156582572 | |
| 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: | 210.27 | ALogp: | 1.5 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.762 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.504 | MDCK Permeability: | 0.00003630 |
| Pgp-inhibitor: | 0.971 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.095 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.958 | Plasma Protein Binding (PPB): | 63.95% |
| Volume Distribution (VD): | 0.938 | Fu: | 40.31% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.16 | CYP1A2-substrate: | 0.666 |
| CYP2C19-inhibitor: | 0.216 | CYP2C19-substrate: | 0.447 |
| CYP2C9-inhibitor: | 0.056 | CYP2C9-substrate: | 0.219 |
| CYP2D6-inhibitor: | 0.248 | CYP2D6-substrate: | 0.1 |
| CYP3A4-inhibitor: | 0.119 | CYP3A4-substrate: | 0.457 |
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ADMET: Excretion
| Clearance (CL): | 12.325 | Half-life (T1/2): | 0.543 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.139 |
| Drug-inuced Liver Injury (DILI): | 0.091 | AMES Toxicity: | 0.053 |
| Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.641 |
| Skin Sensitization: | 0.699 | Carcinogencity: | 0.35 |
| Eye Corrosion: | 0.016 | Eye Irritation: | 0.373 |
| Respiratory Toxicity: | 0.275 |
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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 | ||
| ENC005927 |  |
0.273 | D0M5RF |  |
0.244 | ||
| ENC002643 |  |
0.273 | D04CBI |  |
0.230 | ||
| ENC002146 |  |
0.273 | D00IUG |  |
0.220 | ||
| ENC002920 |  |
0.263 | D02KIU |  |
0.211 | ||
| ENC004511 |  |
0.258 | D0F2AK |  |
0.211 | ||
| ENC001712 |  |
0.250 | D03WAJ |  |
0.211 | ||
| ENC005887 |  |
0.250 | D0BA9U |  |
0.202 | ||
| ENC001339 |  |
0.246 | D04VIS |  |
0.196 | ||
| ENC002343 |  |
0.245 | D02NSF |  |
0.195 | ||
| ENC003694 |  |
0.243 | D0C7JF |  |
0.195 | ||