(Z,2R)-10-[(1S,2S)-2-decylcyclopropyl]-N-[(2S,3R)-10-[(1S,2S)-2-decylcyclopropyl]-1-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbut-2-enoxy)oxan-2-yl]oxy-3-hydroxydecan-2-yl]-2-hydroxydec-5-enamide
| Internal ID | 10713ba1-c852-46ef-9123-35301265e76c |
| Taxonomy | Lipids and lipid-like molecules > Sphingolipids > Glycosphingolipids |
| IUPAC Name | (Z,2R)-10-[(1S,2S)-2-decylcyclopropyl]-N-[(2S,3R)-10-[(1S,2S)-2-decylcyclopropyl]-1-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbut-2-enoxy)oxan-2-yl]oxy-3-hydroxydecan-2-yl]-2-hydroxydec-5-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C57H105NO9/c1-5-7-9-11-13-15-20-26-32-45-40-47(45)34-28-22-17-18-24-31-37-51(61)56(64)58-49(43-66-57-55(65-39-38-44(3)4)54(63)53(62)52(42-59)67-57)50(60)36-30-25-19-23-29-35-48-41-46(48)33-27-21-16-14-12-10-8-6-2/h18,24,38,45-55,57,59-63H,5-17,19-23,25-37,39-43H2,1-4H3,(H,58,64)/b24-18-/t45-,46-,47-,48-,49-,50+,51+,52+,53-,54-,55+,57+/m0/s1 |
| InChI Key | YYLGLAVLOKSOMN-VAEANIDASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C57H105NO9 |
| Molecular Weight | 948.40 g/mol |
| Exact Mass | 947.77893393 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 17.20 |
| Atomic LogP (AlogP) | 11.96 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 44 |
| There are no found synonyms. |
![2D Structure of (Z,2R)-10-[(1S,2S)-2-decylcyclopropyl]-N-[(2S,3R)-10-[(1S,2S)-2-decylcyclopropyl]-1-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbut-2-enoxy)oxan-2-yl]oxy-3-hydroxydecan-2-yl]-2-hydroxydec-5-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/1a095550-8559-11ee-a1b5-71940cf4a06e.jpg "2D Structure of (Z,2R)-10-[(1S,2S)-2-decylcyclopropyl]-N-[(2S,3R)-10-[(1S,2S)-2-decylcyclopropyl]-1-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbut-2-enoxy)oxan-2-yl]oxy-3-hydroxydecan-2-yl]-2-hydroxydec-5-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6857 | 68.57% |
| Caco-2 | - | 0.8639 | 86.39% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7976 | 79.76% |
| OATP2B1 inhibitior | - | 0.5780 | 57.80% |
| OATP1B1 inhibitior | + | 0.8223 | 82.23% |
| OATP1B3 inhibitior | + | 0.9155 | 91.55% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9127 | 91.27% |
| P-glycoprotein inhibitior | + | 0.7131 | 71.31% |
| P-glycoprotein substrate | + | 0.6226 | 62.26% |
| CYP3A4 substrate | + | 0.6964 | 69.64% |
| 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 | - | 0.5664 | 56.64% |
| 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 | - | 0.9056 | 90.56% |
| Skin irritation | - | 0.7493 | 74.93% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6772 | 67.72% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.6078 | 60.78% |
| skin sensitisation | - | 0.8471 | 84.71% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.4903 | 49.03% |
| Acute Oral Toxicity (c) | III | 0.6714 | 67.14% |
| Estrogen receptor binding | + | 0.8169 | 81.69% |
| Androgen receptor binding | + | 0.6774 | 67.74% |
| Thyroid receptor binding | - | 0.5577 | 55.77% |
| Glucocorticoid receptor binding | + | 0.6017 | 60.17% |
| Aromatase binding | + | 0.6059 | 60.59% |
| PPAR gamma | + | 0.7123 | 71.23% |
| Honey bee toxicity | - | 0.8241 | 82.41% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5378 | 53.78% |
| 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 | 98.55% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.55% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.32% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.93% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.77% | 92.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.14% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.41% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 94.25% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.85% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.61% | 89.63% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 91.55% | 91.24% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.40% | 95.58% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.02% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.32% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.87% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.53% | 90.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.39% | 97.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.16% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.09% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.54% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.99% | 96.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.45% | 94.66% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.30% | 91.81% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.30% | 95.50% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.89% | 92.08% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.65% | 89.34% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 85.57% | 92.32% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.46% | 91.19% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.40% | 95.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.58% | 96.47% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.56% | 92.88% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.20% | 96.90% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.12% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.03% | 96.00% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 83.44% | 90.24% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.88% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.96% | 97.50% |
| 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 | 81.09% | 98.75% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.34% | 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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 163045152 |
| LOTUS | LTS0050173 |
| wikiData | Q105368732 |