4-(1,5-Dimethyl-4-hexenyl)-1,3-dihydroxy-7-methyl-3,4,5,6,7,7a,8,8a-octahydro-1H-cyclopropa[3,4]cycloocta[1,2-c]furan-5-yl acetate
| Internal ID | 23d0142f-7e6d-442a-a12e-d9e7435065d3 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans |
| IUPAC Name | [10,12-dihydroxy-5-methyl-8-(6-methylhept-5-en-2-yl)-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O5/c1-11(2)7-6-8-12(3)18-17(26-14(5)23)9-13(4)15-10-16(15)19-20(18)22(25)27-21(19)24/h7,12-13,15-18,21-22,24-25H,6,8-10H2,1-5H3 |
| InChI Key | IJCISQPPHNICOM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O5 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.56 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 4-(1,5-Dimethyl-4-hexenyl)-1,3-dihydroxy-7-methyl-3,4,5,6,7,7a,8,8a-octahydro-1H-cyclopropa[3,4]cycloocta[1,2-c]furan-5-yl acetate |
![2D Structure of 4-(1,5-Dimethyl-4-hexenyl)-1,3-dihydroxy-7-methyl-3,4,5,6,7,7a,8,8a-octahydro-1H-cyclopropa[3,4]cycloocta[1,2-c]furan-5-yl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c20e76c0-8062-11ee-86b6-e95317620c60.jpg "2D Structure of 4-(1,5-Dimethyl-4-hexenyl)-1,3-dihydroxy-7-methyl-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 | + | 0.9644 | 96.44% |
| Caco-2 | + | 0.6293 | 62.93% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6652 | 66.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8703 | 87.03% |
| OATP1B3 inhibitior | + | 0.9011 | 90.11% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7123 | 71.23% |
| P-glycoprotein inhibitior | - | 0.6451 | 64.51% |
| P-glycoprotein substrate | - | 0.6689 | 66.89% |
| CYP3A4 substrate | + | 0.6119 | 61.19% |
| CYP2C9 substrate | - | 0.5979 | 59.79% |
| CYP2D6 substrate | - | 0.8663 | 86.63% |
| CYP3A4 inhibition | + | 0.6847 | 68.47% |
| CYP2C9 inhibition | - | 0.6791 | 67.91% |
| CYP2C19 inhibition | - | 0.6593 | 65.93% |
| CYP2D6 inhibition | - | 0.8927 | 89.27% |
| CYP1A2 inhibition | + | 0.6385 | 63.85% |
| CYP2C8 inhibition | - | 0.8575 | 85.75% |
| CYP inhibitory promiscuity | - | 0.5984 | 59.84% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6116 | 61.16% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | - | 0.9448 | 94.48% |
| Skin irritation | - | 0.5813 | 58.13% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5686 | 56.86% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6044 | 60.44% |
| skin sensitisation | - | 0.7773 | 77.73% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8048 | 80.48% |
| Acute Oral Toxicity (c) | III | 0.3706 | 37.06% |
| Estrogen receptor binding | - | 0.5101 | 51.01% |
| Androgen receptor binding | + | 0.5983 | 59.83% |
| Thyroid receptor binding | + | 0.5546 | 55.46% |
| Glucocorticoid receptor binding | + | 0.6782 | 67.82% |
| Aromatase binding | - | 0.5985 | 59.85% |
| PPAR gamma | - | 0.5890 | 58.90% |
| Honey bee toxicity | - | 0.8432 | 84.32% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6855 | 68.55% |
| Fish aquatic toxicity | + | 0.9841 | 98.41% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.84% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.99% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.60% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.38% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.24% | 89.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.43% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.30% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.43% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.80% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.47% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.32% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.04% | 86.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.86% | 91.24% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.20% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.52% | 96.47% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.04% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.43% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 494823 |
| LOTUS | LTS0235302 |
| wikiData | Q105113888 |