NPs Basic Information
|
Name |
1-((2R,5S)-5-Methyl-5-vinyltetrahydrofuran-2-yl)ethanone
|
| Molecular Formula | C9H14O2 | |
| IUPAC Name* |
1-[(2R,5R)-5-ethenyl-5-methyloxolan-2-yl]ethanone
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|
| SMILES |
CC(=O)[C@H]1CC[C@](O1)(C)C=C
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|
| InChI |
InChI=1S/C9H14O2/c1-4-9(3)6-5-8(11-9)7(2)10/h4,8H,1,5-6H2,2-3H3/t8-,9+/m1/s1
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|
| InChIKey |
FBFSXARBCWGXJL-BDAKNGLRSA-N
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|
| Synonyms |
cis-Arbusculone; Q67879783; 1-((2R,5S)-5-Methyl-5-vinyltetrahydrofuran-2-yl)ethanone; Ethanone, 1-(5-ethenyltetrahydro-5-methyl-2-furanyl)-, cis-; Ethanone, 1-[(2R,5S)-5-ethenyltetrahydro-5-methyl-2-furanyl]-, rel-
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|
| CAS | NA | |
| PubChem CID | 21630868 | |
| 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: | 154.21 | ALogp: | 1.2 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 11 | QED Weighted: | 0.57 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.353 | MDCK Permeability: | 0.00002820 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.021 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.745 | Plasma Protein Binding (PPB): | 67.75% |
| Volume Distribution (VD): | 1.225 | Fu: | 25.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.07 | CYP1A2-substrate: | 0.909 |
| CYP2C19-inhibitor: | 0.141 | CYP2C19-substrate: | 0.908 |
| CYP2C9-inhibitor: | 0.032 | CYP2C9-substrate: | 0.511 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.862 |
| CYP3A4-inhibitor: | 0.094 | CYP3A4-substrate: | 0.444 |
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ADMET: Excretion
| Clearance (CL): | 6.804 | Half-life (T1/2): | 0.861 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.188 |
| Drug-inuced Liver Injury (DILI): | 0.185 | AMES Toxicity: | 0.087 |
| Rat Oral Acute Toxicity: | 0.075 | Maximum Recommended Daily Dose: | 0.037 |
| Skin Sensitization: | 0.757 | Carcinogencity: | 0.472 |
| Eye Corrosion: | 0.993 | Eye Irritation: | 0.99 |
| Respiratory Toxicity: | 0.632 |
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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 | ||
| ENC003099 |  |
0.442 | D0H1QY |  |
0.208 | ||
| ENC005521 |  |
0.318 | D0H2MO |  |
0.192 | ||
| ENC003129 |  |
0.286 | D0H6VY |  |
0.182 | ||
| ENC001925 |  |
0.283 | D0A2AJ |  |
0.179 | ||
| ENC001895 |  |
0.283 | D00VZZ |  |
0.177 | ||
| ENC002988 |  |
0.283 | D0B4RU |  |
0.177 | ||
| ENC002100 |  |
0.271 | D07BSQ |  |
0.177 | ||
| ENC002306 |  |
0.267 | D0F1UL |  |
0.177 | ||
| ENC000852 |  |
0.261 | D07QKN |  |
0.173 | ||
| ENC001835 |  |
0.261 | D04SFH |  |
0.169 | ||