N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-16-methyloctadec-4-en-2-yl]-2-hydroxytetracosanamide
| Internal ID | 8c038df4-4cc3-4e59-81c1-13c5f7882b7e |
| Taxonomy | Lipids and lipid-like molecules > Sphingolipids > Glycosphingolipids > Simple glycosylceramides > Glycosyl-N-acylsphingosines |
| IUPAC Name | N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-16-methyloctadec-4-en-2-yl]-2-hydroxytetracosanamide |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)C(C=CCCCCCCCCCCC(C)CC)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)C(C=CCCCCCCCCCCC(C)CC)O)O |
| InChI | InChI=1S/C55H105NO14/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-37-44(60)53(66)56-42(43(59)36-33-30-27-24-22-21-23-26-29-32-35-41(3)5-2)40-67-54-51(65)49(63)52(46(39-58)69-54)70-55-50(64)48(62)47(61)45(38-57)68-55/h33,36,41-52,54-55,57-65H,4-32,34-35,37-40H2,1-3H3,(H,56,66) |
| InChI Key | CGFYLVORONLSQF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C55H105NO14 |
| Molecular Weight | 1004.40 g/mol |
| Exact Mass | 1003.75350702 g/mol |
| Topological Polar Surface Area (TPSA) | 248.00 Ų |
| XlogP | 13.00 |
| Atomic LogP (AlogP) | 7.55 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 44 |
| There are no found synonyms. |
![2D Structure of N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-16-methyloctadec-4-en-2-yl]-2-hydroxytetracosanamide](https://plantaedb.com/storage/docs/compounds/2023/11/5ec9edb0-8752-11ee-8fe8-2134be16a59e.jpg "2D Structure of N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-16-methyloctadec-4-en-2-yl]-2-hydroxytetracosanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6397 | 63.97% |
| Caco-2 | - | 0.8693 | 86.93% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.7229 | 72.29% |
| OATP2B1 inhibitior | - | 0.5772 | 57.72% |
| OATP1B1 inhibitior | + | 0.8182 | 81.82% |
| OATP1B3 inhibitior | + | 0.9036 | 90.36% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8618 | 86.18% |
| P-glycoprotein inhibitior | + | 0.7053 | 70.53% |
| P-glycoprotein substrate | - | 0.5098 | 50.98% |
| CYP3A4 substrate | + | 0.6805 | 68.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8739 | 87.39% |
| CYP3A4 inhibition | - | 0.5238 | 52.38% |
| CYP2C9 inhibition | - | 0.9222 | 92.22% |
| CYP2C19 inhibition | - | 0.8954 | 89.54% |
| CYP2D6 inhibition | - | 0.8351 | 83.51% |
| CYP1A2 inhibition | - | 0.9239 | 92.39% |
| CYP2C8 inhibition | + | 0.4876 | 48.76% |
| CYP inhibitory promiscuity | - | 0.8520 | 85.20% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6567 | 65.67% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9048 | 90.48% |
| Skin irritation | - | 0.7534 | 75.34% |
| Skin corrosion | - | 0.9490 | 94.90% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7513 | 75.13% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.8075 | 80.75% |
| skin sensitisation | - | 0.8901 | 89.01% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6638 | 66.38% |
| Acute Oral Toxicity (c) | III | 0.6912 | 69.12% |
| Estrogen receptor binding | + | 0.8104 | 81.04% |
| Androgen receptor binding | + | 0.6071 | 60.71% |
| Thyroid receptor binding | - | 0.5434 | 54.34% |
| Glucocorticoid receptor binding | + | 0.5466 | 54.66% |
| Aromatase binding | + | 0.6075 | 60.75% |
| PPAR gamma | + | 0.7018 | 70.18% |
| Honey bee toxicity | - | 0.7874 | 78.74% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5429 | 54.29% |
| Fish aquatic toxicity | + | 0.6927 | 69.27% |
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 | 99.03% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 98.62% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 98.23% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.10% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 97.76% | 92.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.61% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.02% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 93.09% | 92.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.03% | 96.47% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 92.02% | 91.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 91.95% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.92% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.76% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.58% | 92.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.25% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.65% | 85.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.20% | 90.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.06% | 89.63% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.85% | 96.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.60% | 92.88% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.48% | 89.34% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.19% | 95.58% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 88.53% | 97.47% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.72% | 91.81% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.41% | 82.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.94% | 100.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 85.23% | 92.32% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.83% | 95.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.72% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.44% | 96.38% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.10% | 96.61% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.78% | 90.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.50% | 89.50% |
| CHEMBL3776 | Q14790 | Caspase-8 | 82.18% | 97.06% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.10% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.51% | 97.25% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.23% | 96.90% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.66% | 98.75% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.55% | 92.78% |
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 | 74074889 |
| LOTUS | LTS0113262 |
| wikiData | Q104957629 |