NPs Basic Information
|
Name |
koninginin B
|
| Molecular Formula | C16H26O4 | |
| IUPAC Name* |
(2R,8S)-8-hydroxy-2-[(1R)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one
|
|
| SMILES |
CCCCCC[C@H]([C@H]1CCC2=C(O1)[C@H](CCC2=O)O)O
|
|
| InChI |
InChI=1S/C16H26O4/c1-2-3-4-5-6-13(18)15-10-7-11-12(17)8-9-14(19)16(11)20-15/h13-15,18-19H,2-10H2,1H3/t13-,14+,15-/m1/s1
|
|
| InChIKey |
INHVGPIPHZJQOP-QLFBSQMISA-N
|
|
| Synonyms |
koninginin B; CHEMBL470063; SCHEMBL20199905; 134677-37-5
|
|
| CAS | NA | |
| PubChem CID | 44559759 | |
| ChEMBL ID | CHEMBL470063 |
*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: | 282.37 | ALogp: | 2.2 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.734 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.679 | MDCK Permeability: | 0.00002850 |
| Pgp-inhibitor: | 0.055 | Pgp-substrate: | 0.383 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.977 |
| 30% Bioavailability (F30%): | 0.289 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.51 | Plasma Protein Binding (PPB): | 81.56% |
| Volume Distribution (VD): | 1.157 | Fu: | 11.56% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.027 | CYP1A2-substrate: | 0.834 |
| CYP2C19-inhibitor: | 0.038 | CYP2C19-substrate: | 0.669 |
| CYP2C9-inhibitor: | 0.035 | CYP2C9-substrate: | 0.878 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.627 |
| CYP3A4-inhibitor: | 0.019 | CYP3A4-substrate: | 0.095 |
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ADMET: Excretion
| Clearance (CL): | 8.837 | Half-life (T1/2): | 0.854 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.339 |
| Drug-inuced Liver Injury (DILI): | 0.331 | AMES Toxicity: | 0.058 |
| Rat Oral Acute Toxicity: | 0.96 | Maximum Recommended Daily Dose: | 0.27 |
| Skin Sensitization: | 0.067 | Carcinogencity: | 0.333 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.243 |
| Respiratory Toxicity: | 0.031 |
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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 | ||
| ENC002146 |  |
1.000 | D0V0IX |  |
0.286 | ||
| ENC005927 |  |
1.000 | D0I4DQ |  |
0.276 | ||
| ENC005887 |  |
0.727 | D0L7AS |  |
0.275 | ||
| ENC002090 |  |
0.676 | D0XN8C |  |
0.264 | ||
| ENC002691 |  |
0.648 | D06FEA |  |
0.263 | ||
| ENC003134 |  |
0.562 | D01WUA |  |
0.262 | ||
| ENC003574 |  |
0.562 | D00CTS |  |
0.238 | ||
| ENC005466 |  |
0.562 | D03ZJE |  |
0.237 | ||
| ENC005891 |  |
0.541 | D02AXG |  |
0.230 | ||
| ENC005890 |  |
0.541 | D0O1UZ |  |
0.227 | ||