(4E, 8E)-N-2-hydroxyhexadecanoyl-1-O-beta-glucopyranosyl-9-methyl-C18-sphinga-4,8-dienine
| Internal ID | 87961e87-a232-4481-b152-35e78887cd4c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols |
| IUPAC Name | 2-hydroxy-N-[(4E,8E)-3-hydroxy-9-methyl-1-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H79NO8/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-37(46)42(50)43-35(32-51-38-30-34(31-44)39(47)41(49)40(38)48)36(45)28-25-21-23-27-33(3)26-22-19-17-11-9-7-5-2/h25,27-28,34-41,44-49H,4-24,26,29-32H2,1-3H3,(H,43,50)/b28-25+,33-27+ |
| InChI Key | CWYKTPKKNCPQTI-YIVLLMPVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C42H79NO8 |
| Molecular Weight | 726.10 g/mol |
| Exact Mass | 725.58056848 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 10.80 |
| Atomic LogP (AlogP) | 7.19 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 32 |
| (4E, 8E)-N-2-hydroxyhexadecanoyl-1-O-beta-glucopyranosyl-9-methyl-C18-sphinga-4,8-dienine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9208 | 92.08% |
| Caco-2 | - | 0.8670 | 86.70% |
| Blood Brain Barrier | - | 0.6351 | 63.51% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8458 | 84.58% |
| OATP2B1 inhibitior | - | 0.5664 | 56.64% |
| OATP1B1 inhibitior | + | 0.8697 | 86.97% |
| OATP1B3 inhibitior | + | 0.9231 | 92.31% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6608 | 66.08% |
| BSEP inhibitior | + | 0.9077 | 90.77% |
| P-glycoprotein inhibitior | + | 0.6639 | 66.39% |
| P-glycoprotein substrate | + | 0.6735 | 67.35% |
| CYP3A4 substrate | + | 0.6852 | 68.52% |
| CYP2C9 substrate | - | 0.7923 | 79.23% |
| CYP2D6 substrate | - | 0.8541 | 85.41% |
| CYP3A4 inhibition | - | 0.5916 | 59.16% |
| CYP2C9 inhibition | - | 0.8737 | 87.37% |
| CYP2C19 inhibition | - | 0.8351 | 83.51% |
| CYP2D6 inhibition | - | 0.7025 | 70.25% |
| CYP1A2 inhibition | - | 0.7027 | 70.27% |
| CYP2C8 inhibition | - | 0.5754 | 57.54% |
| CYP inhibitory promiscuity | - | 0.8422 | 84.22% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6944 | 69.44% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9088 | 90.88% |
| Skin irritation | - | 0.7522 | 75.22% |
| Skin corrosion | - | 0.9559 | 95.59% |
| Ames mutagenesis | - | 0.7808 | 78.08% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6695 | 66.95% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.7377 | 73.77% |
| skin sensitisation | - | 0.8627 | 86.27% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6102 | 61.02% |
| Acute Oral Toxicity (c) | III | 0.6918 | 69.18% |
| Estrogen receptor binding | + | 0.7709 | 77.09% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5938 | 59.38% |
| Glucocorticoid receptor binding | - | 0.4740 | 47.40% |
| Aromatase binding | + | 0.5796 | 57.96% |
| PPAR gamma | + | 0.6477 | 64.77% |
| Honey bee toxicity | - | 0.7752 | 77.52% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6134 | 61.34% |
| Fish aquatic toxicity | + | 0.7742 | 77.42% |
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 | 98.90% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.41% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 98.24% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.98% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 97.67% | 92.86% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.80% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.78% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.78% | 97.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.07% | 90.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 93.55% | 85.94% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 93.22% | 95.71% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.04% | 89.63% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 92.70% | 91.24% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.13% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.83% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.68% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 91.59% | 94.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 91.56% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.37% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 91.02% | 96.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.56% | 92.50% |
| CHEMBL240 | Q12809 | HERG | 90.01% | 89.76% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.54% | 96.47% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.36% | 98.03% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.45% | 92.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.82% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.66% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.37% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.29% | 96.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.36% | 98.75% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.16% | 89.50% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 85.92% | 92.68% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.91% | 97.47% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.03% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.97% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.66% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.27% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.22% | 96.90% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.28% | 82.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.22% | 97.79% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.15% | 98.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.37% | 96.38% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.26% | 95.17% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.17% | 92.29% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 81.99% | 98.57% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.82% | 92.32% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.26% | 96.00% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 80.77% | 94.05% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.08% | 97.50% |
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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| PubChem | 135300706 |
| LOTUS | LTS0053064 |
| wikiData | Q77508634 |