(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(6S,10S,14R,23R)-2,6,10,14,19,23,27,31-octamethyldotriacont-30-en-2-yl]oxyoxane-3,4,5-triol
| Internal ID | 86f7a677-26f0-4c1a-bf84-8bd8f98e5189 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(6S,10S,14R,23R)-2,6,10,14,19,23,27,31-octamethyldotriacont-30-en-2-yl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H90O6/c1-34(2)19-13-22-37(5)25-16-28-38(6)26-14-23-35(3)20-11-12-21-36(4)24-15-27-39(7)29-17-30-40(8)31-18-32-46(9,10)52-45-44(50)43(49)42(48)41(33-47)51-45/h19,35-45,47-50H,11-18,20-33H2,1-10H3/t35?,36-,37?,38-,39+,40+,41-,42-,43+,44-,45-/m1/s1 |
| InChI Key | MQXYWDPDLKUSFB-HOOXQTDMSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C46H90O6 |
| Molecular Weight | 739.20 g/mol |
| Exact Mass | 738.67374059 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 15.80 |
| Atomic LogP (AlogP) | 11.56 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 31 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(6S,10S,14R,23R)-2,6,10,14,19,23,27,31-octamethyldotriacont-30-en-2-yl]oxyoxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/f6684a50-8183-11ee-a5eb-379d5f2f1ab2.jpg "2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(6S,10S,14R,23R)-2,6,10,14,19,23,27,31-octamethyldotriacont-30-en-2-yl]oxyoxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.8442 | 84.42% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8713 | 87.13% |
| OATP2B1 inhibitior | - | 0.5724 | 57.24% |
| OATP1B1 inhibitior | + | 0.9066 | 90.66% |
| OATP1B3 inhibitior | + | 0.8262 | 82.62% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.7537 | 75.37% |
| P-glycoprotein inhibitior | + | 0.6993 | 69.93% |
| P-glycoprotein substrate | - | 0.8184 | 81.84% |
| CYP3A4 substrate | + | 0.5650 | 56.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8395 | 83.95% |
| CYP3A4 inhibition | - | 0.8861 | 88.61% |
| CYP2C9 inhibition | - | 0.7464 | 74.64% |
| CYP2C19 inhibition | - | 0.7984 | 79.84% |
| CYP2D6 inhibition | - | 0.9339 | 93.39% |
| CYP1A2 inhibition | - | 0.8007 | 80.07% |
| CYP2C8 inhibition | - | 0.8479 | 84.79% |
| CYP inhibitory promiscuity | - | 0.9025 | 90.25% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6997 | 69.97% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9020 | 90.20% |
| Skin irritation | - | 0.7235 | 72.35% |
| Skin corrosion | - | 0.9641 | 96.41% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6802 | 68.02% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6852 | 68.52% |
| skin sensitisation | - | 0.8204 | 82.04% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5960 | 59.60% |
| Acute Oral Toxicity (c) | III | 0.6559 | 65.59% |
| Estrogen receptor binding | + | 0.7067 | 70.67% |
| Androgen receptor binding | - | 0.4932 | 49.32% |
| Thyroid receptor binding | - | 0.5485 | 54.85% |
| Glucocorticoid receptor binding | + | 0.5542 | 55.42% |
| Aromatase binding | + | 0.5895 | 58.95% |
| PPAR gamma | + | 0.6397 | 63.97% |
| Honey bee toxicity | - | 0.7982 | 79.82% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.9155 | 91.55% |
| Fish aquatic toxicity | + | 0.9105 | 91.05% |
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 | 94.27% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.66% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.27% | 97.25% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.86% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.82% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.75% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.79% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.60% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.82% | 96.47% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.00% | 98.10% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.64% | 97.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.56% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.65% | 91.24% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.98% | 82.50% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.78% | 98.05% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.27% | 96.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.18% | 93.18% |
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 | 446841 |
| LOTUS | LTS0070711 |
| wikiData | Q105170331 |