NPs Basic Information
|
Name |
Koninginin R
|
| Molecular Formula | C18H28O6 | |
| IUPAC Name* |
[(2S,4R,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate
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|
| SMILES |
CCCCCC[C@@H]([C@@H]1C[C@H](C2=C(O1)[C@@H](CCC2=O)O)OC(=O)C)O
|
|
| InChI |
InChI=1S/C18H28O6/c1-3-4-5-6-7-12(20)15-10-16(23-11(2)19)17-13(21)8-9-14(22)18(17)24-15/h12,14-16,20,22H,3-10H2,1-2H3/t12-,14+,15-,16+/m0/s1
|
|
| InChIKey |
GXYWRLQZWPUUNP-DRPJVOAASA-N
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|
| Synonyms |
Koninginin R
|
|
| CAS | NA | |
| PubChem CID | 139591611 | |
| 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: | 340.4 | ALogp: | 1.7 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 24 | QED Weighted: | 0.547 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.658 | MDCK Permeability: | 0.00002880 |
| Pgp-inhibitor: | 0.887 | Pgp-substrate: | 0.176 |
| Human Intestinal Absorption (HIA): | 0.618 | 20% Bioavailability (F20%): | 0.846 |
| 30% Bioavailability (F30%): | 0.196 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.369 | Plasma Protein Binding (PPB): | 52.38% |
| Volume Distribution (VD): | 0.782 | Fu: | 46.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.016 | CYP1A2-substrate: | 0.096 |
| CYP2C19-inhibitor: | 0.015 | CYP2C19-substrate: | 0.409 |
| CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.459 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.134 |
| CYP3A4-inhibitor: | 0.082 | CYP3A4-substrate: | 0.206 |
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ADMET: Excretion
| Clearance (CL): | 10.236 | Half-life (T1/2): | 0.899 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.278 |
| Drug-inuced Liver Injury (DILI): | 0.306 | AMES Toxicity: | 0.022 |
| Rat Oral Acute Toxicity: | 0.892 | Maximum Recommended Daily Dose: | 0.28 |
| Skin Sensitization: | 0.119 | Carcinogencity: | 0.641 |
| Eye Corrosion: | 0.017 | Eye Irritation: | 0.096 |
| Respiratory Toxicity: | 0.025 |
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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 | ||
| ENC002691 |  |
0.814 | D0V0IX |  |
0.308 | ||
| ENC002090 |  |
0.722 | D0I4DQ |  |
0.298 | ||
| ENC005467 |  |
0.628 | D01WUA |  |
0.295 | ||
| ENC005892 |  |
0.628 | D06FEA |  |
0.286 | ||
| ENC002146 |  |
0.605 | D00HCQ |  |
0.264 | ||
| ENC002643 |  |
0.605 | D0XN8C |  |
0.263 | ||
| ENC005927 |  |
0.605 | D0N3NO |  |
0.261 | ||
| ENC005888 |  |
0.589 | D00CTS |  |
0.261 | ||
| ENC003134 |  |
0.570 | D0L7AS |  |
0.261 | ||
| ENC005889 |  |
0.500 | D0ZI4H |  |
0.261 | ||