NPs Basic Information
|
Name |
5-(Undeca-3,5,7-trien-1-yl)furan-2-ol
|
| Molecular Formula | C15H20O2 | |
| IUPAC Name* |
5-[(3E,5E,7E)-undeca-3,5,7-trienyl]furan-2-ol
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|
| SMILES |
CCC/C=C/C=C/C=C/CCC1=CC=C(O1)O
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|
| InChI |
InChI=1S/C15H20O2/c1-2-3-4-5-6-7-8-9-10-11-14-12-13-15(16)17-14/h4-9,12-13,16H,2-3,10-11H2,1H3/b5-4+,7-6+,9-8+
|
|
| InChIKey |
VNMQLLMDZZVYRC-ZAJAATJQSA-N
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|
| Synonyms |
CHEBI:141341; 5-(undeca-3,5,7-trien-1-yl)furan-2-ol
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|
| CAS | NA | |
| PubChem CID | 134692087 | |
| 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: | 232.32 | ALogp: | 4.9 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 33.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.677 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.783 | MDCK Permeability: | 0.00001840 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.924 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.053 | Plasma Protein Binding (PPB): | 96.90% |
| Volume Distribution (VD): | 0.662 | Fu: | 3.79% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.614 | CYP1A2-substrate: | 0.876 |
| CYP2C19-inhibitor: | 0.899 | CYP2C19-substrate: | 0.323 |
| CYP2C9-inhibitor: | 0.597 | CYP2C9-substrate: | 0.995 |
| CYP2D6-inhibitor: | 0.944 | CYP2D6-substrate: | 0.958 |
| CYP3A4-inhibitor: | 0.668 | CYP3A4-substrate: | 0.134 |
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ADMET: Excretion
| Clearance (CL): | 3.117 | Half-life (T1/2): | 0.539 |
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ADMET: Toxicity
| hERG Blockers: | 0.45 | Human Hepatotoxicity (H-HT): | 0.177 |
| Drug-inuced Liver Injury (DILI): | 0.298 | AMES Toxicity: | 0.248 |
| Rat Oral Acute Toxicity: | 0.155 | Maximum Recommended Daily Dose: | 0.096 |
| Skin Sensitization: | 0.78 | Carcinogencity: | 0.799 |
| Eye Corrosion: | 0.763 | Eye Irritation: | 0.987 |
| Respiratory Toxicity: | 0.921 |
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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 | ||
| ENC004809 |  |
0.710 | D0UE9X |  |
0.205 | ||
| ENC004536 |  |
0.373 | D0O1TC |  |
0.191 | ||
| ENC004535 |  |
0.373 | D0U5CE |  |
0.183 | ||
| ENC001552 |  |
0.359 | D03LGG |  |
0.183 | ||
| ENC005508 |  |
0.351 | D0OR6A |  |
0.182 | ||
| ENC005507 |  |
0.342 | D03VFL |  |
0.176 | ||
| ENC001808 |  |
0.333 | D0B8WN |  |
0.176 | ||
| ENC001600 |  |
0.333 | D0Q2XF |  |
0.175 | ||
| ENC005225 |  |
0.318 | D02HXS |  |
0.175 | ||
| ENC001725 |  |
0.315 | D09OQV |  |
0.165 | ||