Isoacetoxycrenulatin
| Internal ID | 3a344826-d558-4d66-8d75-068cd44f9754 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | [(2S,4S,5R,7R,8S)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O4/c1-12(2)7-6-8-13(3)20-19(26-15(5)23)9-14(4)16-10-17(16)18-11-25-22(24)21(18)20/h7,13-14,16-17,19-20H,6,8-11H2,1-5H3/t13-,14-,16+,17+,19-,20-/m1/s1 |
| InChI Key | AKUDLPRCYTWGQW-VMCOHINHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H32O4 |
| Molecular Weight | 360.50 g/mol |
| Exact Mass | 360.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.45 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| Isoacetoxycrenulatin |
| DTXSID801008750 |
| [[(1R)-1,5-dimethylhex-4-enyl]-methyl-oxo-[?]yl] acetate |
| 7-Methyl-4-(6-methylhept-5-en-2-yl)-3-oxo-3,4,5,6,7,7a,8,8a-octahydro-1H-cyclopropa[3,4]cycloocta[1,2-c]furan-5-yl acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.8401 | 84.01% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8077 | 80.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8935 | 89.35% |
| OATP1B3 inhibitior | + | 0.9214 | 92.14% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9420 | 94.20% |
| P-glycoprotein inhibitior | + | 0.7002 | 70.02% |
| P-glycoprotein substrate | - | 0.7018 | 70.18% |
| CYP3A4 substrate | + | 0.6217 | 62.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9086 | 90.86% |
| CYP3A4 inhibition | - | 0.6642 | 66.42% |
| CYP2C9 inhibition | - | 0.6889 | 68.89% |
| CYP2C19 inhibition | - | 0.7539 | 75.39% |
| CYP2D6 inhibition | - | 0.8894 | 88.94% |
| CYP1A2 inhibition | + | 0.5525 | 55.25% |
| CYP2C8 inhibition | - | 0.8573 | 85.73% |
| CYP inhibitory promiscuity | - | 0.7794 | 77.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6544 | 65.44% |
| Eye corrosion | - | 0.9715 | 97.15% |
| Eye irritation | - | 0.8473 | 84.73% |
| Skin irritation | - | 0.6301 | 63.01% |
| Skin corrosion | - | 0.9511 | 95.11% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6608 | 66.08% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6181 | 61.81% |
| skin sensitisation | - | 0.7574 | 75.74% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7555 | 75.55% |
| Acute Oral Toxicity (c) | III | 0.6539 | 65.39% |
| Estrogen receptor binding | + | 0.5499 | 54.99% |
| Androgen receptor binding | + | 0.7032 | 70.32% |
| Thyroid receptor binding | - | 0.4923 | 49.23% |
| Glucocorticoid receptor binding | + | 0.6739 | 67.39% |
| Aromatase binding | - | 0.6689 | 66.89% |
| PPAR gamma | + | 0.5290 | 52.90% |
| Honey bee toxicity | - | 0.7689 | 76.89% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9927 | 99.27% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.92% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.17% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.80% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.49% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.77% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.50% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.78% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.44% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.07% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.23% | 96.47% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.93% | 89.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.64% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.45% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.10% | 95.93% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.04% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.40% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.87% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.31% | 90.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.86% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.72% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 181967 |
| LOTUS | LTS0105251 |
| wikiData | Q83005313 |