2-(Hydroxymethyl)-6-(2,11,12-trihydroxy-2,6-dimethyl-10-methylidenedodec-6-en-3-yl)oxyoxane-3,4,5-triol
| Internal ID | 5895a2a2-2851-4bb1-b713-9a6994d365c2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | 2-(hydroxymethyl)-6-(2,11,12-trihydroxy-2,6-dimethyl-10-methylidenedodec-6-en-3-yl)oxyoxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H38O9/c1-12(6-5-7-13(2)14(24)10-22)8-9-16(21(3,4)28)30-20-19(27)18(26)17(25)15(11-23)29-20/h6,14-20,22-28H,2,5,7-11H2,1,3-4H3 |
| InChI Key | ZSFQRNHZRLRTMV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H38O9 |
| Molecular Weight | 434.50 g/mol |
| Exact Mass | 434.25158279 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.64 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5509 | 55.09% |
| Caco-2 | - | 0.8122 | 81.22% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8072 | 80.72% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.9042 | 90.42% |
| OATP1B3 inhibitior | + | 0.8567 | 85.67% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.5859 | 58.59% |
| P-glycoprotein inhibitior | - | 0.6973 | 69.73% |
| P-glycoprotein substrate | - | 0.7737 | 77.37% |
| CYP3A4 substrate | + | 0.6294 | 62.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8469 | 84.69% |
| CYP3A4 inhibition | - | 0.8487 | 84.87% |
| CYP2C9 inhibition | - | 0.7871 | 78.71% |
| CYP2C19 inhibition | - | 0.7817 | 78.17% |
| CYP2D6 inhibition | - | 0.9356 | 93.56% |
| CYP1A2 inhibition | - | 0.8442 | 84.42% |
| CYP2C8 inhibition | - | 0.7063 | 70.63% |
| CYP inhibitory promiscuity | - | 0.9608 | 96.08% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7063 | 70.63% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9676 | 96.76% |
| Skin irritation | - | 0.7000 | 70.00% |
| Skin corrosion | - | 0.9542 | 95.42% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7046 | 70.46% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6363 | 63.63% |
| skin sensitisation | - | 0.8082 | 80.82% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4904 | 49.04% |
| Acute Oral Toxicity (c) | III | 0.6906 | 69.06% |
| Estrogen receptor binding | + | 0.6994 | 69.94% |
| Androgen receptor binding | - | 0.5755 | 57.55% |
| Thyroid receptor binding | + | 0.6018 | 60.18% |
| Glucocorticoid receptor binding | + | 0.6363 | 63.63% |
| Aromatase binding | + | 0.6373 | 63.73% |
| PPAR gamma | + | 0.6780 | 67.80% |
| Honey bee toxicity | - | 0.6243 | 62.43% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9145 | 91.45% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.41% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.34% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.00% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.41% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.46% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.32% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.00% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.71% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.02% | 85.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.57% | 96.61% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.20% | 82.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.69% | 95.89% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.80% | 97.47% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.67% | 97.79% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.21% | 98.75% |
| CHEMBL3589 | P55263 | Adenosine kinase | 82.13% | 98.05% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.48% | 97.29% |
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 | 73299331 |
| LOTUS | LTS0133531 |
| wikiData | Q105382489 |