N-[11-(2-butylcyclopropyl)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyundec-6-en-2-yl]-2-hydroxypentacosanamide
| Internal ID | 88fa4069-be8e-47a7-9755-2dbaceaa7386 |
| Taxonomy | Lipids and lipid-like molecules > Sphingolipids > Glycosphingolipids |
| IUPAC Name | N-[11-(2-butylcyclopropyl)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyundec-6-en-2-yl]-2-hydroxypentacosanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H93NO10/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-30-34-42(53)48(58)50-40(37-59-49-47(57)46(56)45(55)43(36-51)60-49)44(54)41(52)33-29-27-24-25-28-32-39-35-38(39)31-6-4-2/h27,29,38-47,49,51-57H,3-26,28,30-37H2,1-2H3,(H,50,58) |
| InChI Key | TVQMRUDVRPMEND-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H93NO10 |
| Molecular Weight | 856.30 g/mol |
| Exact Mass | 855.67994816 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | 13.40 |
| Atomic LogP (AlogP) | 8.31 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 40 |
| There are no found synonyms. |
![2D Structure of N-[11-(2-butylcyclopropyl)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyundec-6-en-2-yl]-2-hydroxypentacosanamide](https://plantaedb.com/storage/docs/compounds/2023/11/131190c0-882f-11ee-8f73-6d8010e3ade6.jpg "2D Structure of N-[11-(2-butylcyclopropyl)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyundec-6-en-2-yl]-2-hydroxypentacosanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5648 | 56.48% |
| Caco-2 | - | 0.8681 | 86.81% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7699 | 76.99% |
| OATP2B1 inhibitior | - | 0.5693 | 56.93% |
| OATP1B1 inhibitior | + | 0.8304 | 83.04% |
| OATP1B3 inhibitior | + | 0.9223 | 92.23% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8313 | 83.13% |
| P-glycoprotein inhibitior | + | 0.6824 | 68.24% |
| P-glycoprotein substrate | + | 0.5759 | 57.59% |
| CYP3A4 substrate | + | 0.6947 | 69.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8739 | 87.39% |
| CYP3A4 inhibition | - | 0.6568 | 65.68% |
| CYP2C9 inhibition | - | 0.9006 | 90.06% |
| CYP2C19 inhibition | - | 0.8854 | 88.54% |
| CYP2D6 inhibition | - | 0.8444 | 84.44% |
| CYP1A2 inhibition | - | 0.8521 | 85.21% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8247 | 82.47% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6819 | 68.19% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9098 | 90.98% |
| Skin irritation | - | 0.7705 | 77.05% |
| Skin corrosion | - | 0.9520 | 95.20% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7514 | 75.14% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.6950 | 69.50% |
| skin sensitisation | - | 0.8640 | 86.40% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5917 | 59.17% |
| Acute Oral Toxicity (c) | III | 0.6520 | 65.20% |
| Estrogen receptor binding | + | 0.8050 | 80.50% |
| Androgen receptor binding | + | 0.6076 | 60.76% |
| Thyroid receptor binding | - | 0.6147 | 61.47% |
| Glucocorticoid receptor binding | - | 0.5259 | 52.59% |
| Aromatase binding | + | 0.6213 | 62.13% |
| PPAR gamma | + | 0.6485 | 64.85% |
| Honey bee toxicity | - | 0.8336 | 83.36% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5778 | 57.78% |
| Fish aquatic toxicity | - | 0.4176 | 41.76% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.78% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.40% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.81% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 97.81% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.42% | 97.29% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.39% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.89% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.88% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 93.89% | 92.50% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.50% | 95.58% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.92% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.02% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.52% | 96.95% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.07% | 91.81% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.39% | 96.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.13% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.10% | 96.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.98% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.01% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.94% | 94.73% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.51% | 98.75% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.48% | 89.63% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.42% | 91.24% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 86.17% | 92.32% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.95% | 97.47% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.90% | 97.79% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.11% | 95.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.93% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.46% | 92.08% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.54% | 96.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.40% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.67% | 89.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.65% | 98.05% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.94% | 82.50% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.77% | 94.66% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.60% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.40% | 96.90% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.35% | 92.88% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.00% | 85.94% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.99% | 97.21% |
| CHEMBL240 | Q12809 | HERG | 80.95% | 89.76% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.82% | 98.03% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.24% | 95.93% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.15% | 95.83% |
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 | 73228851 |
| LOTUS | LTS0150693 |
| wikiData | Q105265488 |