Florxenilide C monoacetate
| Internal ID | f46b2a40-2597-4127-9ea9-c37dc0e19649 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | [(1R,2R,6E,7S,10S,11S)-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-1-methoxy-10-methyl-3-oxo-4-oxatricyclo[8.3.1.02,7]tetradecan-11-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC2(CC1(CCC3C2C(=O)OCC3=CC=CC(C)(C)O)C)OC |
| SMILES (Isomeric) | CC(=O)O[C@H]1CC[C@]2(C[C@@]1(CC[C@H]\3[C@H]2C(=O)OC/C3=C/C=C/C(C)(C)O)C)OC |
| InChI | InChI=1S/C23H34O6/c1-15(24)29-18-9-12-23(27-5)14-22(18,4)11-8-17-16(7-6-10-21(2,3)26)13-28-20(25)19(17)23/h6-7,10,17-19,26H,8-9,11-14H2,1-5H3/b10-6+,16-7-/t17-,18+,19+,22+,23-/m1/s1 |
| InChI Key | QZALMEQXFZQNTK-JIRVKYQSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H34O6 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.33 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| ((1R,2R,6E,7S,10S,11S)-6-((E)-4-hydroxy-4-methylpent-2-enylidene)-1-methoxy-10-methyl-3-oxo-4-oxatricyclo(8.3.1.02,7)tetradecan-11-yl) acetate |
| [(1R,2R,6E,7S,10S,11S)-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-1-methoxy-10-methyl-3-oxo-4-oxatricyclo[8.3.1.02,7]tetradecan-11-yl] acetate |
| RefChem:140771 |
| CHEMBL497099 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9712 | 97.12% |
| Caco-2 | + | 0.5330 | 53.30% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8371 | 83.71% |
| OATP2B1 inhibitior | - | 0.8617 | 86.17% |
| OATP1B1 inhibitior | + | 0.8543 | 85.43% |
| OATP1B3 inhibitior | + | 0.9573 | 95.73% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8051 | 80.51% |
| P-glycoprotein inhibitior | + | 0.7241 | 72.41% |
| P-glycoprotein substrate | - | 0.6779 | 67.79% |
| CYP3A4 substrate | + | 0.6977 | 69.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8953 | 89.53% |
| CYP3A4 inhibition | - | 0.8169 | 81.69% |
| CYP2C9 inhibition | - | 0.8226 | 82.26% |
| CYP2C19 inhibition | - | 0.8572 | 85.72% |
| CYP2D6 inhibition | - | 0.9511 | 95.11% |
| CYP1A2 inhibition | - | 0.6092 | 60.92% |
| CYP2C8 inhibition | + | 0.6018 | 60.18% |
| CYP inhibitory promiscuity | - | 0.9566 | 95.66% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6885 | 68.85% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9423 | 94.23% |
| Skin irritation | - | 0.6600 | 66.00% |
| Skin corrosion | - | 0.9533 | 95.33% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3670 | 36.70% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5255 | 52.55% |
| skin sensitisation | - | 0.7983 | 79.83% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6345 | 63.45% |
| Acute Oral Toxicity (c) | III | 0.4579 | 45.79% |
| Estrogen receptor binding | + | 0.7759 | 77.59% |
| Androgen receptor binding | + | 0.7064 | 70.64% |
| Thyroid receptor binding | + | 0.5634 | 56.34% |
| Glucocorticoid receptor binding | + | 0.7577 | 75.77% |
| Aromatase binding | + | 0.6314 | 63.14% |
| PPAR gamma | + | 0.5330 | 53.30% |
| Honey bee toxicity | - | 0.6776 | 67.76% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9802 | 98.02% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.66% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.87% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.44% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.79% | 92.94% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 91.32% | 92.97% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.81% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.80% | 95.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 88.12% | 90.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.84% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.45% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.32% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.16% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.96% | 92.62% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.95% | 97.28% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.90% | 86.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.82% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.20% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.74% | 93.04% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.91% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.70% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.97% | 91.07% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.45% | 89.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.09% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44583844 |
| LOTUS | LTS0065793 |
| wikiData | Q105231397 |