7,10-Epoxycycloneran-3,11,12-triol
| Internal ID | bef298da-80b3-4e5d-8dfe-d53f77e46fd1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | 2-[(2S,5R)-5-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-5-methyloxolan-2-yl]propane-1,2-diol |
| SMILES (Canonical) | CC1C(CCC1(C)O)C2(CCC(O2)C(C)(CO)O)C |
| SMILES (Isomeric) | C[C@H]1[C@@H](CC[C@@]1(C)O)[C@]2(CC[C@H](O2)C(C)(CO)O)C |
| InChI | InChI=1S/C15H28O4/c1-10-11(5-7-13(10,2)17)15(4)8-6-12(19-15)14(3,18)9-16/h10-12,16-18H,5-9H2,1-4H3/t10-,11+,12-,13+,14?,15+/m0/s1 |
| InChI Key | BAVIKCCFWXFUME-AQSJMSBDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H28O4 |
| Molecular Weight | 272.38 g/mol |
| Exact Mass | 272.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.46 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8833 | 88.33% |
| Caco-2 | + | 0.6303 | 63.03% |
| Blood Brain Barrier | + | 0.5885 | 58.85% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6973 | 69.73% |
| OATP2B1 inhibitior | - | 0.8504 | 85.04% |
| OATP1B1 inhibitior | + | 0.9344 | 93.44% |
| OATP1B3 inhibitior | + | 0.9468 | 94.68% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7833 | 78.33% |
| BSEP inhibitior | - | 0.9091 | 90.91% |
| P-glycoprotein inhibitior | - | 0.8940 | 89.40% |
| P-glycoprotein substrate | - | 0.8081 | 80.81% |
| CYP3A4 substrate | + | 0.6446 | 64.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7875 | 78.75% |
| CYP3A4 inhibition | - | 0.8108 | 81.08% |
| CYP2C9 inhibition | - | 0.8518 | 85.18% |
| CYP2C19 inhibition | - | 0.8798 | 87.98% |
| CYP2D6 inhibition | - | 0.9523 | 95.23% |
| CYP1A2 inhibition | - | 0.8224 | 82.24% |
| CYP2C8 inhibition | - | 0.7611 | 76.11% |
| CYP inhibitory promiscuity | - | 0.9580 | 95.80% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6602 | 66.02% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9045 | 90.45% |
| Skin irritation | - | 0.6667 | 66.67% |
| Skin corrosion | - | 0.9554 | 95.54% |
| Ames mutagenesis | - | 0.7437 | 74.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5058 | 50.58% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5049 | 50.49% |
| skin sensitisation | - | 0.8694 | 86.94% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7719 | 77.19% |
| Acute Oral Toxicity (c) | III | 0.4610 | 46.10% |
| Estrogen receptor binding | + | 0.6734 | 67.34% |
| Androgen receptor binding | - | 0.5483 | 54.83% |
| Thyroid receptor binding | + | 0.6617 | 66.17% |
| Glucocorticoid receptor binding | + | 0.6326 | 63.26% |
| Aromatase binding | + | 0.5492 | 54.92% |
| PPAR gamma | - | 0.6358 | 63.58% |
| Honey bee toxicity | - | 0.8760 | 87.60% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.3775 | 37.75% |
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 | 99.08% | 97.25% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 94.13% | 89.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.24% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.48% | 96.61% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.79% | 97.79% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 89.78% | 97.64% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 88.86% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.80% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.51% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.81% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.90% | 95.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.22% | 95.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.86% | 96.43% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.12% | 98.10% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.79% | 95.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.71% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.05% | 97.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.77% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.00% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.24% | 86.33% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 80.12% | 97.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139590990 |
| LOTUS | LTS0159370 |
| wikiData | Q104922461 |