NPs Basic Information
|
Name |
koninginin N
|
| Molecular Formula | C16H24O4 | |
| IUPAC Name* |
7-hydroxy-2-(2-oxooctyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
|
|
| SMILES |
CCCCCCC(=O)CC1CC2=C(O1)C(O)CCC2=O
|
|
| InChI |
InChI=1S/C16H24O4/c1-2-3-4-5-6-11(17)9-12-10-13-14(18)7-8-15(19)16(13)20-12/h12,15,19H,2-10H2,1H3/t12-,15-/m1/s1
|
|
| InChIKey |
HIOHXXFEWZUKDP-IUODEOHRSA-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: | 280.36 | ALogp: | 2.7 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.725 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.626 | MDCK Permeability: | 0.00002590 |
| Pgp-inhibitor: | 0.949 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.347 |
| 30% Bioavailability (F30%): | 0.129 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.506 | Plasma Protein Binding (PPB): | 56.90% |
| Volume Distribution (VD): | 0.931 | Fu: | 37.30% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.022 | CYP1A2-substrate: | 0.475 |
| CYP2C19-inhibitor: | 0.046 | CYP2C19-substrate: | 0.581 |
| CYP2C9-inhibitor: | 0.056 | CYP2C9-substrate: | 0.669 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.603 |
| CYP3A4-inhibitor: | 0.045 | CYP3A4-substrate: | 0.161 |
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ADMET: Excretion
| Clearance (CL): | 13.222 | Half-life (T1/2): | 0.92 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.265 |
| Drug-inuced Liver Injury (DILI): | 0.389 | AMES Toxicity: | 0.084 |
| Rat Oral Acute Toxicity: | 0.927 | Maximum Recommended Daily Dose: | 0.259 |
| Skin Sensitization: | 0.047 | Carcinogencity: | 0.509 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.136 |
| Respiratory Toxicity: | 0.034 |
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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 | ||
| ENC003976 |  |
0.597 | D03ZJE |  |
0.353 | ||
| ENC002643 |  |
0.534 | D00CTS |  |
0.313 | ||
| ENC002146 |  |
0.534 | D0XN8C |  |
0.307 | ||
| ENC005927 |  |
0.534 | D0I4DQ |  |
0.302 | ||
| ENC003975 |  |
0.470 | D0ZI4H |  |
0.298 | ||
| ENC002090 |  |
0.462 | D0L7AS |  |
0.287 | ||
| ENC002691 |  |
0.444 | D0V0IX |  |
0.286 | ||
| ENC005893 |  |
0.429 | D06FEA |  |
0.276 | ||
| ENC005887 |  |
0.390 | D09ANG |  |
0.275 | ||
| ENC005890 |  |
0.390 | D0AY9Q |  |
0.273 | ||