NPs Basic Information
|
Name |
3-(2′-hydroxypropyl)-4-(hexa-2′'-4′'-dineyl)-2(5H)-furanone
|
| Molecular Formula | C13H18O3 | |
| IUPAC Name* |
3-hexa-2,4-dienyl-4-(2-hydroxypropyl)-2H-furan-5-one
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|
| SMILES |
CC=CC=CCC1=C(CC(C)O)C(=O)OC1
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|
| InChI |
InChI=1S/C13H18O3/c1-3-4-5-6-7-11-9-16-13(15)12(11)8-10(2)14/h3-6,10,14H,7-9H2,1-2H3/b4-3+,6-5+
|
|
| InChIKey |
KELRJXQJITUJOU-VNKDHWASSA-N
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|
| Synonyms |
NA
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|
| 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: | 222.28 | ALogp: | 2.1 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.574 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.619 | MDCK Permeability: | 0.00002630 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.011 |
| Human Intestinal Absorption (HIA): | 0.022 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.052 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.663 | Plasma Protein Binding (PPB): | 95.19% |
| Volume Distribution (VD): | 2.501 | Fu: | 4.36% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.071 | CYP1A2-substrate: | 0.548 |
| CYP2C19-inhibitor: | 0.03 | CYP2C19-substrate: | 0.124 |
| CYP2C9-inhibitor: | 0.032 | CYP2C9-substrate: | 0.876 |
| CYP2D6-inhibitor: | 0.062 | CYP2D6-substrate: | 0.896 |
| CYP3A4-inhibitor: | 0.005 | CYP3A4-substrate: | 0.217 |
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ADMET: Excretion
| Clearance (CL): | 13.173 | Half-life (T1/2): | 0.891 |
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ADMET: Toxicity
| hERG Blockers: | 0.037 | Human Hepatotoxicity (H-HT): | 0.482 |
| Drug-inuced Liver Injury (DILI): | 0.011 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.705 | Maximum Recommended Daily Dose: | 0.915 |
| Skin Sensitization: | 0.942 | Carcinogencity: | 0.899 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.028 |
| Respiratory Toxicity: | 0.946 |
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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 | ||
| ENC003036 |  |
0.390 | D07AHW |  |
0.172 | ||
| ENC003204 |  |
0.344 | D0N3NO |  |
0.168 | ||
| ENC004049 |  |
0.343 | D02XSA |  |
0.167 | ||
| ENC003757 |  |
0.324 | D0H3TD |  |
0.167 | ||
| ENC003744 |  |
0.323 | D0V5IW |  |
0.164 | ||
| ENC001725 |  |
0.320 | D0W0MF |  |
0.162 | ||
| ENC003654 |  |
0.302 | D05BQK |  |
0.162 | ||
| ENC004509 |  |
0.302 | D09SSC |  |
0.161 | ||
| ENC005500 |  |
0.299 | D04FBR |  |
0.159 | ||
| ENC003681 |  |
0.292 | D0R2KF |  |
0.159 | ||