NPs Basic Information
|
Name |
Koninginin W
|
| Molecular Formula | C16H26O4 | |
| IUPAC Name* |
2-(5-hexyl-4-hydroxyoxolan-2-yl)-4-hydroxycyclohex-2-en-1-one
|
|
| SMILES |
CCCCCCC1OC(C2=CC(O)CCC2=O)CC1O
|
|
| InChI |
InChI=1S/C16H26O4/c1-2-3-4-5-6-15-14(19)10-16(20-15)12-9-11(17)7-8-13(12)18/h9,11,14-17,19H,2-8,10H2,1H3/t11-,14-,15-,16+/m0/s1
|
|
| InChIKey |
LOLGDEXQRRBZMU-VCOSZWKGSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 282.38 | ALogp: | 2.1 |
| 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: | 0.735 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.687 | MDCK Permeability: | 0.00002880 |
| Pgp-inhibitor: | 0.767 | Pgp-substrate: | 0.089 |
| Human Intestinal Absorption (HIA): | 0.133 | 20% Bioavailability (F20%): | 0.951 |
| 30% Bioavailability (F30%): | 0.469 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.83 | Plasma Protein Binding (PPB): | 58.85% |
| Volume Distribution (VD): | 0.99 | Fu: | 32.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.016 | CYP1A2-substrate: | 0.478 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.542 |
| CYP2C9-inhibitor: | 0.018 | CYP2C9-substrate: | 0.807 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.695 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.124 |
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ADMET: Excretion
| Clearance (CL): | 11.353 | Half-life (T1/2): | 0.814 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.263 |
| Drug-inuced Liver Injury (DILI): | 0.2 | AMES Toxicity: | 0.193 |
| Rat Oral Acute Toxicity: | 0.794 | Maximum Recommended Daily Dose: | 0.278 |
| Skin Sensitization: | 0.103 | Carcinogencity: | 0.267 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.109 |
| Respiratory Toxicity: | 0.105 |
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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 | ||
| ENC005833 |  |
0.459 | D0XN8C |  |
0.307 | ||
| ENC002090 |  |
0.425 | D0I4DQ |  |
0.276 | ||
| ENC005832 |  |
0.395 | D00CTS |  |
0.275 | ||
| ENC002066 |  |
0.395 | D0L7AS |  |
0.275 | ||
| ENC002691 |  |
0.393 | D01WUA |  |
0.274 | ||
| ENC003134 |  |
0.390 | D0V0IX |  |
0.273 | ||
| ENC005834 |  |
0.384 | D00HCQ |  |
0.265 | ||
| ENC002146 |  |
0.383 | D09SRR |  |
0.260 | ||
| ENC005927 |  |
0.383 | D09ANG |  |
0.250 | ||
| ENC002643 |  |
0.383 | D0HR8Z |  |
0.247 | ||