10-(2-decylcyclopropyl)-N-[12-(2-decylcyclopropyl)-1-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbut-2-enoxy)oxan-2-yl]oxy-3-hydroxydodec-7-en-2-yl]-2-hydroxydec-5-enamide
| Internal ID | 1088b865-5c15-4eb8-82cd-59455f1d919b |
| Taxonomy | Lipids and lipid-like molecules > Sphingolipids > Glycosphingolipids |
| IUPAC Name | 10-(2-decylcyclopropyl)-N-[12-(2-decylcyclopropyl)-1-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbut-2-enoxy)oxan-2-yl]oxy-3-hydroxydodec-7-en-2-yl]-2-hydroxydec-5-enamide |
| SMILES (Canonical) | CCCCCCCCCCC1CC1CCCCC=CCCCC(C(COC2C(C(C(C(O2)CO)O)O)OCC=C(C)C)NC(=O)C(CCC=CCCCCC3CC3CCCCCCCCCC)O)O |
| SMILES (Isomeric) | CCCCCCCCCCC1CC1CCCCC=CCCCC(C(COC2C(C(C(C(O2)CO)O)O)OCC=C(C)C)NC(=O)C(CCC=CCCCCC3CC3CCCCCCCCCC)O)O |
| InChI | InChI=1S/C59H107NO9/c1-5-7-9-11-13-16-22-28-34-47-42-49(47)36-30-24-18-15-19-26-32-38-52(62)51(45-68-59-57(67-41-40-46(3)4)56(65)55(64)54(44-61)69-59)60-58(66)53(63)39-33-27-21-20-25-31-37-50-43-48(50)35-29-23-17-14-12-10-8-6-2/h15,19,21,27,40,47-57,59,61-65H,5-14,16-18,20,22-26,28-39,41-45H2,1-4H3,(H,60,66) |
| InChI Key | VXRKQDJTQHPQIU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C59H107NO9 |
| Molecular Weight | 974.50 g/mol |
| Exact Mass | 973.79458399 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 17.40 |
| Atomic LogP (AlogP) | 12.52 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 45 |
| There are no found synonyms. |
![2D Structure of 10-(2-decylcyclopropyl)-N-[12-(2-decylcyclopropyl)-1-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbut-2-enoxy)oxan-2-yl]oxy-3-hydroxydodec-7-en-2-yl]-2-hydroxydec-5-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/ed9bc050-85cf-11ee-b9ae-7f67e9f3e224.jpg "2D Structure of 10-(2-decylcyclopropyl)-N-[12-(2-decylcyclopropyl)-1-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbut-2-enoxy)oxan-2-yl]oxy-3-hydroxydodec-7-en-2-yl]-2-hydroxydec-5-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6857 | 68.57% |
| Caco-2 | - | 0.8636 | 86.36% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7976 | 79.76% |
| OATP2B1 inhibitior | - | 0.7186 | 71.86% |
| OATP1B1 inhibitior | + | 0.8170 | 81.70% |
| OATP1B3 inhibitior | + | 0.9155 | 91.55% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9290 | 92.90% |
| P-glycoprotein inhibitior | + | 0.7193 | 71.93% |
| P-glycoprotein substrate | + | 0.6296 | 62.96% |
| CYP3A4 substrate | + | 0.6929 | 69.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8765 | 87.65% |
| CYP3A4 inhibition | - | 0.5165 | 51.65% |
| CYP2C9 inhibition | - | 0.8302 | 83.02% |
| CYP2C19 inhibition | - | 0.8115 | 81.15% |
| CYP2D6 inhibition | - | 0.8429 | 84.29% |
| CYP1A2 inhibition | - | 0.8213 | 82.13% |
| CYP2C8 inhibition | - | 0.5693 | 56.93% |
| CYP inhibitory promiscuity | - | 0.8001 | 80.01% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6465 | 64.65% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9049 | 90.49% |
| Skin irritation | - | 0.7493 | 74.93% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6961 | 69.61% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5953 | 59.53% |
| skin sensitisation | - | 0.8471 | 84.71% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.4865 | 48.65% |
| Acute Oral Toxicity (c) | III | 0.6714 | 67.14% |
| Estrogen receptor binding | + | 0.8102 | 81.02% |
| Androgen receptor binding | + | 0.6836 | 68.36% |
| Thyroid receptor binding | - | 0.5229 | 52.29% |
| Glucocorticoid receptor binding | + | 0.6293 | 62.93% |
| Aromatase binding | + | 0.5581 | 55.81% |
| PPAR gamma | + | 0.7241 | 72.41% |
| Honey bee toxicity | - | 0.8261 | 82.61% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5478 | 54.78% |
| Fish aquatic toxicity | + | 0.7503 | 75.03% |
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 | 98.56% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.52% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.53% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.93% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.84% | 92.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.84% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.27% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 93.68% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.45% | 94.45% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.88% | 95.58% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.39% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.32% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.84% | 89.63% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.81% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.81% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.09% | 94.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.05% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.68% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.54% | 94.73% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.07% | 91.81% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.38% | 97.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.97% | 96.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.90% | 95.50% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.89% | 92.08% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.65% | 89.34% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 85.85% | 94.66% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 85.72% | 92.32% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.46% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.04% | 96.47% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.77% | 95.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.56% | 92.88% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.96% | 96.90% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.47% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.31% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.88% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.96% | 97.50% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 81.81% | 90.24% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.76% | 89.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.17% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.59% | 98.75% |
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 | 73836512 |
| LOTUS | LTS0017988 |
| wikiData | Q105298715 |