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Name |
1-((2R,5S)-5-Methyl-5-vinyltetrahydrofuran-2-yl)ethanone
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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 |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
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 |
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 |
Blood-Brain-Barrier Penetration (BBB): | 0.745 | Plasma Protein Binding (PPB): | 67.75% |
Volume Distribution (VD): | 1.225 | Fu: | 25.44% |
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 |
Clearance (CL): | 6.804 | Half-life (T1/2): | 0.861 |
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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