1-Hydroxy-2-(hydroxymethyl)-11-methyl-9-(2-methylbutoxy)-7-methylidene-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one
| Internal ID | 1fb68afa-7647-40e2-b3ef-15ff0af0da57 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 1-hydroxy-2-(hydroxymethyl)-11-methyl-9-(2-methylbutoxy)-7-methylidene-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one |
| SMILES (Canonical) | CCC(C)COC1CC2(CCC(O2)(C(=CC3C1C(=C)C(=O)O3)CO)O)C |
| SMILES (Isomeric) | CCC(C)COC1CC2(CCC(O2)(C(=CC3C1C(=C)C(=O)O3)CO)O)C |
| InChI | InChI=1S/C20H30O6/c1-5-12(2)11-24-16-9-19(4)6-7-20(23,26-19)14(10-21)8-15-17(16)13(3)18(22)25-15/h8,12,15-17,21,23H,3,5-7,9-11H2,1-2,4H3 |
| InChI Key | PCHLUXXZPOQAHL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O6 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.10 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 1-Hydroxy-2-(hydroxymethyl)-11-methyl-9-(2-methylbutoxy)-7-methylidene-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/a7af8480-8601-11ee-8500-79fa54ffe1c3.jpg "2D Structure of 1-Hydroxy-2-(hydroxymethyl)-11-methyl-9-(2-methylbutoxy)-7-methylidene-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9539 | 95.39% |
| Caco-2 | + | 0.5886 | 58.86% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5478 | 54.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8689 | 86.89% |
| OATP1B3 inhibitior | + | 0.9346 | 93.46% |
| MATE1 inhibitior | - | 0.9012 | 90.12% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.5605 | 56.05% |
| P-glycoprotein inhibitior | - | 0.6061 | 60.61% |
| P-glycoprotein substrate | - | 0.6307 | 63.07% |
| CYP3A4 substrate | + | 0.6470 | 64.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8641 | 86.41% |
| CYP3A4 inhibition | - | 0.6637 | 66.37% |
| CYP2C9 inhibition | - | 0.7972 | 79.72% |
| CYP2C19 inhibition | - | 0.8265 | 82.65% |
| CYP2D6 inhibition | - | 0.9302 | 93.02% |
| CYP1A2 inhibition | - | 0.7934 | 79.34% |
| CYP2C8 inhibition | - | 0.7633 | 76.33% |
| CYP inhibitory promiscuity | - | 0.8611 | 86.11% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5558 | 55.58% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9337 | 93.37% |
| Skin irritation | - | 0.5380 | 53.80% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4540 | 45.40% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5693 | 56.93% |
| skin sensitisation | - | 0.8973 | 89.73% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6064 | 60.64% |
| Acute Oral Toxicity (c) | III | 0.4627 | 46.27% |
| Estrogen receptor binding | + | 0.7474 | 74.74% |
| Androgen receptor binding | + | 0.5489 | 54.89% |
| Thyroid receptor binding | + | 0.6715 | 67.15% |
| Glucocorticoid receptor binding | + | 0.7017 | 70.17% |
| Aromatase binding | + | 0.5236 | 52.36% |
| PPAR gamma | + | 0.6240 | 62.40% |
| Honey bee toxicity | - | 0.6887 | 68.87% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9674 | 96.74% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.61% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.57% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.15% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.14% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.94% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.71% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.44% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.73% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.37% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.71% | 99.23% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.69% | 95.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.24% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.73% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.69% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.58% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.51% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.07% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.67% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.16% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162926886 |
| LOTUS | LTS0272586 |
| wikiData | Q105205734 |