(3S,4Z,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaene-2,3-diol
| Internal ID | 3d213d4e-d889-434a-be53-176874034994 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (3S,4Z,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaene-2,3-diol |
| SMILES (Canonical) | CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(C(C)(C)O)O)C)C |
| SMILES (Isomeric) | CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C\[C@@H](C(C)(C)O)O)/C)/C |
| InChI | InChI=1S/C40H56O2/c1-31(19-13-21-33(3)22-15-24-35(5)27-29-38(41)40(9,10)42)17-11-12-18-32(2)20-14-23-34(4)26-28-37-36(6)25-16-30-39(37,7)8/h11-15,17-24,26-29,38,41-42H,16,25,30H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,29-27-,31-17+,32-18+,33-21+,34-23+,35-24+/t38-/m0/s1 |
| InChI Key | OMJAWWPQNWDDBQ-HYQORKNFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H56O2 |
| Molecular Weight | 568.90 g/mol |
| Exact Mass | 568.42803102 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 12.00 |
| Atomic LogP (AlogP) | 10.71 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | - | 0.7859 | 78.59% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.4680 | 46.80% |
| OATP2B1 inhibitior | - | 0.5712 | 57.12% |
| OATP1B1 inhibitior | - | 0.5712 | 57.12% |
| OATP1B3 inhibitior | + | 0.8706 | 87.06% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9967 | 99.67% |
| P-glycoprotein inhibitior | + | 0.8021 | 80.21% |
| P-glycoprotein substrate | - | 0.8321 | 83.21% |
| CYP3A4 substrate | + | 0.6363 | 63.63% |
| CYP2C9 substrate | - | 0.8016 | 80.16% |
| CYP2D6 substrate | - | 0.8001 | 80.01% |
| CYP3A4 inhibition | - | 0.8580 | 85.80% |
| CYP2C9 inhibition | - | 0.7758 | 77.58% |
| CYP2C19 inhibition | - | 0.8289 | 82.89% |
| CYP2D6 inhibition | - | 0.9144 | 91.44% |
| CYP1A2 inhibition | - | 0.8381 | 83.81% |
| CYP2C8 inhibition | - | 0.6584 | 65.84% |
| CYP inhibitory promiscuity | - | 0.7341 | 73.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.6485 | 64.85% |
| Eye corrosion | - | 0.9739 | 97.39% |
| Eye irritation | - | 0.9047 | 90.47% |
| Skin irritation | + | 0.6696 | 66.96% |
| Skin corrosion | - | 0.9504 | 95.04% |
| Ames mutagenesis | - | 0.6116 | 61.16% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8440 | 84.40% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5297 | 52.97% |
| skin sensitisation | + | 0.8194 | 81.94% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6173 | 61.73% |
| Acute Oral Toxicity (c) | III | 0.8214 | 82.14% |
| Estrogen receptor binding | + | 0.8014 | 80.14% |
| Androgen receptor binding | + | 0.6641 | 66.41% |
| Thyroid receptor binding | + | 0.7385 | 73.85% |
| Glucocorticoid receptor binding | + | 0.7248 | 72.48% |
| Aromatase binding | - | 0.6142 | 61.42% |
| PPAR gamma | + | 0.7496 | 74.96% |
| Honey bee toxicity | - | 0.8041 | 80.41% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9564 | 95.64% |
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 | 96.29% | 91.11% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 95.83% | 91.67% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 95.02% | 95.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 94.97% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.79% | 94.75% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.16% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.66% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.45% | 95.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.89% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.32% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.31% | 93.99% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.54% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.16% | 94.73% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.99% | 99.43% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.06% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.74% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.89% | 96.09% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.82% | 92.68% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.49% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.46% | 95.89% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.20% | 91.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162885874 |
| LOTUS | LTS0264729 |
| wikiData | Q105194346 |