(E,2R,3R,11R,15R,19R,23R,27R,31S,35S,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43,47-tridecol
| Internal ID | f8a896ad-2018-4649-8d10-388d64098fff |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Polyprenols |
| IUPAC Name | (E,2R,3R,11R,15R,19R,23R,27R,31S,35S,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43,47-tridecol |
| SMILES (Canonical) | CC(=CCCC(C)(C(CO)O)O)CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(C)O)O)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C/C(=C\CC[C@](C)([C@@H](CO)O)O)/CCC[C@](C)(CCC[C@](C)(CCC[C@](C)(CCC[C@](C)(CCC[C@](C)(CCC[C@](C)(CCC[C@](C)(CCC[C@](C)(CCC[C@](C)(CCCC(C)(C)O)O)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C60H120O13/c1-48(26-15-46-60(13,73)49(62)47-61)25-14-28-51(4,64)30-17-32-53(6,66)34-19-36-55(8,68)38-21-40-57(10,70)42-23-44-59(12,72)45-24-43-58(11,71)41-22-39-56(9,69)37-20-35-54(7,67)33-18-31-52(5,65)29-16-27-50(2,3)63/h26,49,61-73H,14-25,27-47H2,1-13H3/b48-26+/t49-,51-,52+,53-,54+,55-,56+,57-,58+,59-,60-/m1/s1 |
| InChI Key | GWOSCWRULSDBKU-MMKNTBSYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C60H120O13 |
| Molecular Weight | 1049.60 g/mol |
| Exact Mass | 1048.87289388 g/mol |
| Topological Polar Surface Area (TPSA) | 263.00 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 10.05 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 45 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8602 | 86.02% |
| Caco-2 | - | 0.8434 | 84.34% |
| Blood Brain Barrier | + | 0.7635 | 76.35% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6126 | 61.26% |
| OATP2B1 inhibitior | - | 0.5703 | 57.03% |
| OATP1B1 inhibitior | + | 0.8913 | 89.13% |
| OATP1B3 inhibitior | + | 0.9210 | 92.10% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5858 | 58.58% |
| BSEP inhibitior | + | 0.8531 | 85.31% |
| P-glycoprotein inhibitior | + | 0.6954 | 69.54% |
| P-glycoprotein substrate | - | 0.7663 | 76.63% |
| CYP3A4 substrate | + | 0.5066 | 50.66% |
| CYP2C9 substrate | - | 0.8127 | 81.27% |
| CYP2D6 substrate | - | 0.7783 | 77.83% |
| CYP3A4 inhibition | - | 0.8500 | 85.00% |
| CYP2C9 inhibition | - | 0.7651 | 76.51% |
| CYP2C19 inhibition | - | 0.8211 | 82.11% |
| CYP2D6 inhibition | - | 0.8998 | 89.98% |
| CYP1A2 inhibition | - | 0.7955 | 79.55% |
| CYP2C8 inhibition | - | 0.8701 | 87.01% |
| CYP inhibitory promiscuity | - | 0.9017 | 90.17% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.7198 | 71.98% |
| Eye corrosion | - | 0.9787 | 97.87% |
| Eye irritation | - | 0.8943 | 89.43% |
| Skin irritation | - | 0.5861 | 58.61% |
| Skin corrosion | - | 0.9818 | 98.18% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3827 | 38.27% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6983 | 69.83% |
| skin sensitisation | - | 0.6175 | 61.75% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.8667 | 86.67% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7018 | 70.18% |
| Acute Oral Toxicity (c) | III | 0.5560 | 55.60% |
| Estrogen receptor binding | + | 0.7295 | 72.95% |
| Androgen receptor binding | - | 0.5936 | 59.36% |
| Thyroid receptor binding | + | 0.5657 | 56.57% |
| Glucocorticoid receptor binding | + | 0.5971 | 59.71% |
| Aromatase binding | + | 0.6054 | 60.54% |
| PPAR gamma | + | 0.6868 | 68.68% |
| Honey bee toxicity | - | 0.8497 | 84.97% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.7848 | 78.48% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 91.63% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.81% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.55% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.21% | 94.73% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 85.69% | 92.51% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.61% | 97.29% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.32% | 96.90% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.34% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.94% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.78% | 96.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.58% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.10% | 91.11% |
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 | 163074046 |
| LOTUS | LTS0193188 |
| wikiData | Q105022608 |