[3-Hydroxy-4-[9-[4-[2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]-5-oxofuran-2-ylidene]-3-methylnona-1,3,5,7-tetraenylidene]-3,5,5-trimethylcyclohexyl] acetate
| Internal ID | 5b288a83-42d0-4db3-8286-4a8bd2b4b104 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [3-hydroxy-4-[9-[4-[2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]-5-oxofuran-2-ylidene]-3-methylnona-1,3,5,7-tetraenylidene]-3,5,5-trimethylcyclohexyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H46O7/c1-24(15-16-30-32(3,4)22-29(41-25(2)37)23-34(30,7)40)13-11-9-10-12-14-28-19-26(31(39)42-28)17-18-36-33(5,6)20-27(38)21-35(36,8)43-36/h9-15,17-19,27,29,38,40H,20-23H2,1-8H3 |
| InChI Key | UTIQDNPUHSAVDN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H46O7 |
| Molecular Weight | 590.70 g/mol |
| Exact Mass | 590.32435380 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 6.26 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [3-Hydroxy-4-[9-[4-[2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]-5-oxofuran-2-ylidene]-3-methylnona-1,3,5,7-tetraenylidene]-3,5,5-trimethylcyclohexyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/cid-163081607.jpg "2D Structure of [3-Hydroxy-4-[9-[4-[2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]-5-oxofuran-2-ylidene]-3-methylnona-1,3,5,7-tetraenylidene]-3,5,5-trimethylcyclohexyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9584 | 95.84% |
| Caco-2 | - | 0.8168 | 81.68% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6817 | 68.17% |
| OATP2B1 inhibitior | - | 0.7159 | 71.59% |
| OATP1B1 inhibitior | + | 0.8209 | 82.09% |
| OATP1B3 inhibitior | + | 0.9070 | 90.70% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9934 | 99.34% |
| P-glycoprotein inhibitior | + | 0.8145 | 81.45% |
| P-glycoprotein substrate | + | 0.5550 | 55.50% |
| CYP3A4 substrate | + | 0.7206 | 72.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8832 | 88.32% |
| CYP3A4 inhibition | - | 0.6770 | 67.70% |
| CYP2C9 inhibition | - | 0.7788 | 77.88% |
| CYP2C19 inhibition | - | 0.7752 | 77.52% |
| CYP2D6 inhibition | - | 0.9411 | 94.11% |
| CYP1A2 inhibition | - | 0.8716 | 87.16% |
| CYP2C8 inhibition | + | 0.6871 | 68.71% |
| CYP inhibitory promiscuity | - | 0.8134 | 81.34% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Danger | 0.4054 | 40.54% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9122 | 91.22% |
| Skin irritation | - | 0.6446 | 64.46% |
| Skin corrosion | - | 0.9219 | 92.19% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7423 | 74.23% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.6155 | 61.55% |
| skin sensitisation | - | 0.7086 | 70.86% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5339 | 53.39% |
| Acute Oral Toxicity (c) | I | 0.4497 | 44.97% |
| Estrogen receptor binding | + | 0.8651 | 86.51% |
| Androgen receptor binding | + | 0.7235 | 72.35% |
| Thyroid receptor binding | + | 0.7323 | 73.23% |
| Glucocorticoid receptor binding | + | 0.7656 | 76.56% |
| Aromatase binding | + | 0.6161 | 61.61% |
| PPAR gamma | + | 0.7161 | 71.61% |
| Honey bee toxicity | - | 0.6671 | 66.71% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9821 | 98.21% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.24% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.03% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.36% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.41% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.20% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.38% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.23% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.90% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.77% | 94.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.13% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.74% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.13% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.87% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.52% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.67% | 94.45% |
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 | 163081607 |
| LOTUS | LTS0095934 |
| wikiData | Q105278821 |