NPs Basic Information
|
Name |
Koninginin S
|
| Molecular Formula | C16H24O5 | |
| IUPAC Name* |
(2S,5S)-5-hydroxy-2-(8-hydroxy-2-oxooctyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
|
|
| SMILES |
C1CC2=C(C[C@H](O2)CC(=O)CCCCCCO)C(=O)[C@H]1O
|
|
| InChI |
InChI=1S/C16H24O5/c17-8-4-2-1-3-5-11(18)9-12-10-13-15(21-12)7-6-14(19)16(13)20/h12,14,17,19H,1-10H2/t12-,14+/m1/s1
|
|
| InChIKey |
MPEOJJODDUIQBZ-OCCSQVGLSA-N
|
|
| Synonyms |
Koninginin S
|
|
| CAS | NA | |
| PubChem CID | 139591612 | |
| 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: | 0.7 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.671 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.137 | MDCK Permeability: | 0.00002900 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.026 |
| Human Intestinal Absorption (HIA): | 0.689 | 20% Bioavailability (F20%): | 0.985 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.045 | Plasma Protein Binding (PPB): | 65.73% |
| Volume Distribution (VD): | 2.013 | Fu: | 21.60% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.121 | CYP1A2-substrate: | 0.521 |
| CYP2C19-inhibitor: | 0.059 | CYP2C19-substrate: | 0.073 |
| CYP2C9-inhibitor: | 0.031 | CYP2C9-substrate: | 0.746 |
| CYP2D6-inhibitor: | 0.112 | CYP2D6-substrate: | 0.336 |
| CYP3A4-inhibitor: | 0.055 | CYP3A4-substrate: | 0.116 |
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ADMET: Excretion
| Clearance (CL): | 15.513 | Half-life (T1/2): | 0.922 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.101 |
| Drug-inuced Liver Injury (DILI): | 0.018 | AMES Toxicity: | 0.084 |
| Rat Oral Acute Toxicity: | 0.024 | Maximum Recommended Daily Dose: | 0.779 |
| Skin Sensitization: | 0.951 | Carcinogencity: | 0.704 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.438 |
| Respiratory Toxicity: | 0.155 |
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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 | ||
| ENC005464 |  |
0.597 | D03ZJE |  |
0.311 | ||
| ENC005890 |  |
0.463 | D00CTS |  |
0.304 | ||
| ENC003574 |  |
0.463 | D0E4WR |  |
0.288 | ||
| ENC005893 |  |
0.430 | D0XN8C |  |
0.283 | ||
| ENC005465 |  |
0.402 | D0I4DQ |  |
0.280 | ||
| ENC003134 |  |
0.376 | D09ANG |  |
0.267 | ||
| ENC005466 |  |
0.376 | D0ZI4H |  |
0.266 | ||
| ENC005467 |  |
0.364 | D09SRR |  |
0.252 | ||
| ENC005892 |  |
0.364 | D0Z5BC |  |
0.250 | ||
| ENC005891 |  |
0.360 | D0V0IX |  |
0.240 | ||