NPs Basic Information
|
Name |
5-(undeca-3′,5′,7′-trien-1′-yl)furan-2-carbonate
|
| Molecular Formula | C16H20O4 | |
| IUPAC Name* |
(5-undeca-3,5,7-trienylfuran-2-yl)hydrogencarbonate
|
|
| SMILES |
CCCC=CC=CC=CCCc1ccc(OC(=O)O)o1
|
|
| InChI |
InChI=1S/C16H20O4/c1-2-3-4-5-6-7-8-9-10-11-14-12-13-15(19-14)20-16(17)18/h4-9,12-13H,2-3,10-11H2,1H3,(H,17,18)
|
|
| InChIKey |
SAGFYRGTZFFXNC-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 276.33 | ALogp: | 4.7 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 59.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.526 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.766 | MDCK Permeability: | 0.00002180 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.062 |
| 30% Bioavailability (F30%): | 0.132 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.55 | Plasma Protein Binding (PPB): | 97.76% |
| Volume Distribution (VD): | 0.519 | Fu: | 2.36% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.07 | CYP1A2-substrate: | 0.572 |
| CYP2C19-inhibitor: | 0.043 | CYP2C19-substrate: | 0.287 |
| CYP2C9-inhibitor: | 0.144 | CYP2C9-substrate: | 0.981 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.91 |
| CYP3A4-inhibitor: | 0.04 | CYP3A4-substrate: | 0.141 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 1.886 | Half-life (T1/2): | 0.864 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.475 | Human Hepatotoxicity (H-HT): | 0.794 |
| Drug-inuced Liver Injury (DILI): | 0.022 | AMES Toxicity: | 0.377 |
| Rat Oral Acute Toxicity: | 0.862 | Maximum Recommended Daily Dose: | 0.939 |
| Skin Sensitization: | 0.979 | Carcinogencity: | 0.545 |
| Eye Corrosion: | 0.018 | Eye Irritation: | 0.044 |
| Respiratory Toxicity: | 0.944 |
——————————————————————————————————————————
*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 | ||
| ENC003481 |  |
0.710 | D0UE9X |  |
0.239 | ||
| ENC001552 |  |
0.390 | D0O1TC |  |
0.224 | ||
| ENC004536 |  |
0.341 | D02HXS |  |
0.214 | ||
| ENC004535 |  |
0.341 | D03LGG |  |
0.204 | ||
| ENC005508 |  |
0.317 | D0U5CE |  |
0.204 | ||
| ENC001600 |  |
0.313 | D0OR6A |  |
0.200 | ||
| ENC001808 |  |
0.313 | D0L7FM |  |
0.200 | ||
| ENC005507 |  |
0.310 | D0Q2XF |  |
0.193 | ||
| ENC005385 |  |
0.300 | D0Q5XX |  |
0.189 | ||
| ENC001594 |  |
0.295 | D06FEA |  |
0.189 | ||