NPs Basic Information
|
Name |
Benquoine
|
| Molecular Formula | C14H20O2 | |
| IUPAC Name* |
(3E,5E,9E,14S)-14-methyl-1-oxacyclotetradeca-3,5,9-trien-2-one
|
|
| SMILES |
C[C@H]1CCC/C=C/CC/C=C/C=C/C(=O)O1
|
|
| InChI |
InChI=1S/C14H20O2/c1-13-11-9-7-5-3-2-4-6-8-10-12-14(15)16-13/h3,5-6,8,10,12-13H,2,4,7,9,11H2,1H3/b5-3+,8-6+,12-10+/t13-/m0/s1
|
|
| InChIKey |
SWGHGMVUPRMHSQ-HIGNJNIISA-N
|
|
| Synonyms |
Benquoine
|
|
| CAS | NA | |
| PubChem CID | 56924800 | |
| 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: | 220.31 | ALogp: | 4.0 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.45 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.562 | MDCK Permeability: | 0.00001710 |
| Pgp-inhibitor: | 0.018 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.013 |
| 30% Bioavailability (F30%): | 0.91 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.955 | Plasma Protein Binding (PPB): | 96.33% |
| Volume Distribution (VD): | 1.41 | Fu: | 6.03% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.472 | CYP1A2-substrate: | 0.104 |
| CYP2C19-inhibitor: | 0.17 | CYP2C19-substrate: | 0.205 |
| CYP2C9-inhibitor: | 0.067 | CYP2C9-substrate: | 0.907 |
| CYP2D6-inhibitor: | 0.208 | CYP2D6-substrate: | 0.816 |
| CYP3A4-inhibitor: | 0.475 | CYP3A4-substrate: | 0.182 |
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ADMET: Excretion
| Clearance (CL): | 4.308 | Half-life (T1/2): | 0.868 |
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ADMET: Toxicity
| hERG Blockers: | 0.098 | Human Hepatotoxicity (H-HT): | 0.881 |
| Drug-inuced Liver Injury (DILI): | 0.023 | AMES Toxicity: | 0.358 |
| Rat Oral Acute Toxicity: | 0.094 | Maximum Recommended Daily Dose: | 0.951 |
| Skin Sensitization: | 0.981 | Carcinogencity: | 0.907 |
| Eye Corrosion: | 0.977 | Eye Irritation: | 0.92 |
| Respiratory Toxicity: | 0.953 |
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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 | ||
| ENC003131 |  |
0.455 | D07GRH |  |
0.189 | ||
| ENC001432 |  |
0.455 | D02FEM |  |
0.189 | ||
| ENC005407 |  |
0.455 | D08MRN |  |
0.188 | ||
| ENC003835 |  |
0.435 | D02PPN |  |
0.188 | ||
| ENC003784 |  |
0.417 | D0L1WV |  |
0.188 | ||
| ENC001860 |  |
0.417 | D02QCD |  |
0.185 | ||
| ENC003460 |  |
0.417 | D05QIM |  |
0.174 | ||
| ENC002215 |  |
0.417 | D0C7JF |  |
0.174 | ||
| ENC004599 |  |
0.417 | D0K7LU |  |
0.173 | ||
| ENC004602 |  |
0.417 | D00JVR |  |
0.170 | ||