N-[1-[6-[[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-2-hydroxytetracosanamide
| Internal ID | 3dec4349-a637-45db-95b5-4a48230daf30 |
| Taxonomy | Lipids and lipid-like molecules > Sphingolipids > Glycosphingolipids |
| IUPAC Name | N-[1-[6-[[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-2-hydroxytetracosanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C66H125NO25/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-44(71)62(84)67-42(49(72)43(70)35-33-31-29-27-25-16-14-12-10-8-6-4-2)39-85-63-58(81)55(78)52(75)47(90-63)40-86-64-59(82)56(79)53(76)48(91-64)41-87-66-61(57(80)51(74)46(38-69)89-66)92-65-60(83)54(77)50(73)45(37-68)88-65/h42-61,63-66,68-83H,3-41H2,1-2H3,(H,67,84) |
| InChI Key | DYFCURYAMUDPOM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C66H125NO25 |
| Molecular Weight | 1332.70 g/mol |
| Exact Mass | 1331.85406847 g/mol |
| Topological Polar Surface Area (TPSA) | 427.00 Ų |
| XlogP | 8.30 |
| Atomic LogP (AlogP) | 2.15 |
| H-Bond Acceptor | 25 |
| H-Bond Donor | 17 |
| Rotatable Bonds | 51 |
| There are no found synonyms. |
![2D Structure of N-[1-[6-[[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-2-hydroxytetracosanamide](https://plantaedb.com/storage/docs/compounds/2023/11/84d04a80-8701-11ee-b75b-2ba3cefc6eec.jpg "2D Structure of N-[1-[6-[[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-2-hydroxytetracosanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7595 | 75.95% |
| Caco-2 | - | 0.8657 | 86.57% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.7250 | 72.50% |
| OATP2B1 inhibitior | - | 0.5824 | 58.24% |
| OATP1B1 inhibitior | + | 0.8716 | 87.16% |
| OATP1B3 inhibitior | + | 0.9131 | 91.31% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9050 | 90.50% |
| P-glycoprotein inhibitior | + | 0.7265 | 72.65% |
| P-glycoprotein substrate | - | 0.5074 | 50.74% |
| CYP3A4 substrate | + | 0.6755 | 67.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8733 | 87.33% |
| CYP3A4 inhibition | - | 0.7703 | 77.03% |
| CYP2C9 inhibition | - | 0.9335 | 93.35% |
| CYP2C19 inhibition | - | 0.9183 | 91.83% |
| CYP2D6 inhibition | - | 0.8518 | 85.18% |
| CYP1A2 inhibition | - | 0.9239 | 92.39% |
| CYP2C8 inhibition | - | 0.6303 | 63.03% |
| CYP inhibitory promiscuity | - | 0.8550 | 85.50% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6783 | 67.83% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.8996 | 89.96% |
| Skin irritation | - | 0.7947 | 79.47% |
| Skin corrosion | - | 0.9563 | 95.63% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7739 | 77.39% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.6876 | 68.76% |
| skin sensitisation | - | 0.8900 | 89.00% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5404 | 54.04% |
| Acute Oral Toxicity (c) | III | 0.6814 | 68.14% |
| Estrogen receptor binding | + | 0.8141 | 81.41% |
| Androgen receptor binding | + | 0.6439 | 64.39% |
| Thyroid receptor binding | - | 0.5593 | 55.93% |
| Glucocorticoid receptor binding | + | 0.5828 | 58.28% |
| Aromatase binding | + | 0.6140 | 61.40% |
| PPAR gamma | + | 0.7279 | 72.79% |
| Honey bee toxicity | - | 0.8406 | 84.06% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5252 | 52.52% |
| Fish aquatic toxicity | - | 0.5087 | 50.87% |
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 | 98.18% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.23% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.03% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.86% | 92.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.74% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.18% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 93.85% | 92.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.85% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.04% | 94.73% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 91.40% | 98.05% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.54% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.18% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.12% | 95.93% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.03% | 83.82% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.60% | 92.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.47% | 97.25% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.12% | 91.24% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.50% | 96.47% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.24% | 85.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.71% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.38% | 91.81% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.29% | 95.58% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.55% | 96.00% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 84.21% | 90.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.10% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.09% | 96.95% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.09% | 82.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.02% | 100.00% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.02% | 80.33% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.04% | 92.29% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.02% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75971624 |
| LOTUS | LTS0082097 |
| wikiData | Q103818793 |