2-(Hydroxymethyl)-6-(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxyoxane-3,4,5-triol
| Internal ID | 1bbe12bb-b6bb-47a9-b041-105a1fac4318 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | 2-(hydroxymethyl)-6-(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxyoxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H66O7/c1-34(21-13-23-36(3)25-15-27-38(5)29-17-31-45(7,8)51)19-11-12-20-35(2)22-14-24-37(4)26-16-28-39(6)30-18-32-46(9,10)53-44-43(50)42(49)41(48)40(33-47)52-44/h11-30,40-44,47-51H,31-33H2,1-10H3 |
| InChI Key | UMLDVSWNTGHKOL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H66O7 |
| Molecular Weight | 731.00 g/mol |
| Exact Mass | 730.48085444 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 11.20 |
| Atomic LogP (AlogP) | 8.70 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6145 | 61.45% |
| Caco-2 | - | 0.8568 | 85.68% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7371 | 73.71% |
| OATP2B1 inhibitior | + | 0.7156 | 71.56% |
| OATP1B1 inhibitior | + | 0.8249 | 82.49% |
| OATP1B3 inhibitior | + | 0.9282 | 92.82% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9819 | 98.19% |
| P-glycoprotein inhibitior | + | 0.7532 | 75.32% |
| P-glycoprotein substrate | - | 0.8323 | 83.23% |
| CYP3A4 substrate | + | 0.6122 | 61.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8475 | 84.75% |
| CYP3A4 inhibition | - | 0.8857 | 88.57% |
| CYP2C9 inhibition | - | 0.8062 | 80.62% |
| CYP2C19 inhibition | - | 0.8260 | 82.60% |
| CYP2D6 inhibition | - | 0.9346 | 93.46% |
| CYP1A2 inhibition | - | 0.8547 | 85.47% |
| CYP2C8 inhibition | - | 0.6946 | 69.46% |
| CYP inhibitory promiscuity | - | 0.8997 | 89.97% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6389 | 63.89% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9078 | 90.78% |
| Skin irritation | - | 0.8024 | 80.24% |
| Skin corrosion | - | 0.9537 | 95.37% |
| Ames mutagenesis | - | 0.7254 | 72.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8928 | 89.28% |
| Micronuclear | - | 0.8241 | 82.41% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7654 | 76.54% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6209 | 62.09% |
| Acute Oral Toxicity (c) | III | 0.6912 | 69.12% |
| Estrogen receptor binding | + | 0.7712 | 77.12% |
| Androgen receptor binding | + | 0.5227 | 52.27% |
| Thyroid receptor binding | + | 0.6721 | 67.21% |
| Glucocorticoid receptor binding | + | 0.7191 | 71.91% |
| Aromatase binding | - | 0.5084 | 50.84% |
| PPAR gamma | + | 0.7477 | 74.77% |
| Honey bee toxicity | - | 0.7450 | 74.50% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | - | 0.4655 | 46.55% |
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 | 93.42% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.75% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.34% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.87% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.36% | 96.61% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 87.25% | 99.43% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.12% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.08% | 99.17% |
| CHEMBL3589 | P55263 | Adenosine kinase | 84.26% | 98.05% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.90% | 86.92% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 82.38% | 91.67% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.30% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.15% | 86.33% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.64% | 97.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162928341 |
| LOTUS | LTS0106069 |
| wikiData | Q104198377 |