[8-(1-hydroxy-2,2,6-trimethylcyclohexyl)-6-methyl-2-[3-(5-oxo-2H-furan-3-yl)prop-2-enylidene]oct-5-enyl] acetate
| Internal ID | 8503e0f6-0fa2-4c83-9088-4be535f2730b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [8-(1-hydroxy-2,2,6-trimethylcyclohexyl)-6-methyl-2-[3-(5-oxo-2H-furan-3-yl)prop-2-enylidene]oct-5-enyl] acetate |
| SMILES (Canonical) | CC1CCCC(C1(CCC(=CCCC(=CC=CC2=CC(=O)OC2)COC(=O)C)C)O)(C)C |
| SMILES (Isomeric) | CC1CCCC(C1(CCC(=CCCC(=CC=CC2=CC(=O)OC2)COC(=O)C)C)O)(C)C |
| InChI | InChI=1S/C27H40O5/c1-20(14-16-27(30)21(2)10-8-15-26(27,4)5)9-6-11-23(18-31-22(3)28)12-7-13-24-17-25(29)32-19-24/h7,9,12-13,17,21,30H,6,8,10-11,14-16,18-19H2,1-5H3 |
| InChI Key | SVNSVNTWPGFJQB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O5 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 444.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.60 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [8-(1-hydroxy-2,2,6-trimethylcyclohexyl)-6-methyl-2-[3-(5-oxo-2H-furan-3-yl)prop-2-enylidene]oct-5-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/39e48fc0-7f91-11ee-bcc0-27e9268d685f.jpg "2D Structure of [8-(1-hydroxy-2,2,6-trimethylcyclohexyl)-6-methyl-2-[3-(5-oxo-2H-furan-3-yl)prop-2-enylidene]oct-5-enyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9709 | 97.09% |
| Caco-2 | - | 0.6622 | 66.22% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8915 | 89.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8601 | 86.01% |
| OATP1B3 inhibitior | + | 0.9268 | 92.68% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9931 | 99.31% |
| P-glycoprotein inhibitior | + | 0.7978 | 79.78% |
| P-glycoprotein substrate | + | 0.5334 | 53.34% |
| CYP3A4 substrate | + | 0.6980 | 69.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9184 | 91.84% |
| CYP3A4 inhibition | - | 0.7442 | 74.42% |
| CYP2C9 inhibition | - | 0.7263 | 72.63% |
| CYP2C19 inhibition | - | 0.8369 | 83.69% |
| CYP2D6 inhibition | - | 0.9216 | 92.16% |
| CYP1A2 inhibition | - | 0.8581 | 85.81% |
| CYP2C8 inhibition | + | 0.4727 | 47.27% |
| CYP inhibitory promiscuity | - | 0.8652 | 86.52% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9428 | 94.28% |
| Carcinogenicity (trinary) | Non-required | 0.6271 | 62.71% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9120 | 91.20% |
| Skin irritation | - | 0.6026 | 60.26% |
| Skin corrosion | - | 0.9529 | 95.29% |
| Ames mutagenesis | - | 0.6470 | 64.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6944 | 69.44% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5574 | 55.74% |
| skin sensitisation | - | 0.8011 | 80.11% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7510 | 75.10% |
| Acute Oral Toxicity (c) | III | 0.5936 | 59.36% |
| Estrogen receptor binding | + | 0.6806 | 68.06% |
| Androgen receptor binding | + | 0.6738 | 67.38% |
| Thyroid receptor binding | + | 0.6120 | 61.20% |
| Glucocorticoid receptor binding | + | 0.6545 | 65.45% |
| Aromatase binding | + | 0.6336 | 63.36% |
| PPAR gamma | + | 0.5915 | 59.15% |
| Honey bee toxicity | - | 0.7534 | 75.34% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9873 | 98.73% |
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 | 98.42% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.73% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.93% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.70% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.72% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.61% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.34% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.47% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.98% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.65% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.82% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.38% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.24% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.19% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.61% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73838071 |
| LOTUS | LTS0102911 |
| wikiData | Q105262266 |