NPs Basic Information
|
Name |
Koninginin J
|
| Molecular Formula | C16H24O5 | |
| IUPAC Name* |
(2S,6S)-6-hydroxy-2-[(1S)-1-hydroxy-6-oxoheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one
|
|
| SMILES |
CC(=O)CCCC[C@@H]([C@@H]1CCC2=C(O1)CC[C@@H](C2=O)O)O
|
|
| InChI |
InChI=1S/C16H24O5/c1-10(17)4-2-3-5-12(18)15-8-6-11-14(21-15)9-7-13(19)16(11)20/h12-13,15,18-19H,2-9H2,1H3/t12-,13-,15-/m0/s1
|
|
| InChIKey |
JXHGVDMSZCJROO-YDHLFZDLSA-N
|
|
| Synonyms |
Koninginin J
|
|
| CAS | NA | |
| PubChem CID | 139583113 | |
| 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: | 296.36 | ALogp: | 0.6 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.734 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.682 | MDCK Permeability: | 0.00003230 |
| Pgp-inhibitor: | 0.989 | Pgp-substrate: | 0.167 |
| Human Intestinal Absorption (HIA): | 0.584 | 20% Bioavailability (F20%): | 0.926 |
| 30% Bioavailability (F30%): | 0.741 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.729 | Plasma Protein Binding (PPB): | 66.02% |
| Volume Distribution (VD): | 0.341 | Fu: | 33.84% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.626 |
| CYP2C19-inhibitor: | 0.072 | CYP2C19-substrate: | 0.416 |
| CYP2C9-inhibitor: | 0.023 | CYP2C9-substrate: | 0.33 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.558 |
| CYP3A4-inhibitor: | 0.016 | CYP3A4-substrate: | 0.227 |
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ADMET: Excretion
| Clearance (CL): | 11.85 | Half-life (T1/2): | 0.78 |
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ADMET: Toxicity
| hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.167 |
| Drug-inuced Liver Injury (DILI): | 0.241 | AMES Toxicity: | 0.191 |
| Rat Oral Acute Toxicity: | 0.123 | Maximum Recommended Daily Dose: | 0.564 |
| Skin Sensitization: | 0.617 | Carcinogencity: | 0.352 |
| Eye Corrosion: | 0.016 | Eye Irritation: | 0.302 |
| Respiratory Toxicity: | 0.322 |
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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 | ||
| ENC005890 |  |
0.785 | D0I4DQ |  |
0.245 | ||
| ENC005466 |  |
0.731 | D0V0IX |  |
0.243 | ||
| ENC005891 |  |
0.681 | D06FEA |  |
0.233 | ||
| ENC005893 |  |
0.627 | D09QEI |  |
0.231 | ||
| ENC005927 |  |
0.562 | D00AEQ |  |
0.231 | ||
| ENC002146 |  |
0.562 | D01WUA |  |
0.223 | ||
| ENC002643 |  |
0.562 | D02IIW |  |
0.222 | ||
| ENC003134 |  |
0.506 | D00CTS |  |
0.222 | ||
| ENC005887 |  |
0.506 | D04ATM |  |
0.221 | ||
| ENC005892 |  |
0.488 | D0XN8C |  |
0.219 | ||