[3,4-Dihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate
| Internal ID | 44237859-d0e6-4866-8ab4-2c958260f828 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Sophorolipids |
| IUPAC Name | [3,4-dihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4CC6C5C(C7(O6)CCC(CO7)C)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4CC6C5C(C7(O6)CCC(CO7)C)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)O)O |
| InChI | InChI=1S/C55H94O14/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-43(57)63-32-42-46(59)48(61)50(68-51-49(62)47(60)45(58)41(30-56)66-51)52(67-42)65-36-23-25-53(4)35(28-36)20-21-37-38(53)24-26-54(5)39(37)29-40-44(54)34(3)55(69-40)27-22-33(2)31-64-55/h33-42,44-52,56,58-62H,6-32H2,1-5H3 |
| InChI Key | JBKAIHDWMLFAAX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C55H94O14 |
| Molecular Weight | 979.30 g/mol |
| Exact Mass | 978.66435767 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 10.70 |
| There are no found synonyms. |
![2D Structure of [3,4-Dihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/0aa67140-8629-11ee-a969-37ae6f130a6d.jpg "2D Structure of [3,4-Dihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.21% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 98.56% | 92.86% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 98.47% | 92.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.05% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.77% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.39% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.11% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 95.15% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 94.59% | 95.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.06% | 98.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.93% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.79% | 97.79% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.53% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.49% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.13% | 98.10% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.06% | 89.05% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.97% | 85.94% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.92% | 96.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.77% | 97.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.60% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.50% | 96.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.49% | 100.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.17% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.84% | 91.19% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 90.70% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.72% | 96.77% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.46% | 91.24% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.20% | 96.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.91% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.61% | 96.43% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.32% | 93.56% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 84.94% | 92.32% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 84.69% | 97.86% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.56% | 94.33% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.40% | 82.50% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 84.10% | 80.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.84% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.45% | 96.90% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.25% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.16% | 91.81% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 80.97% | 95.27% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.62% | 93.10% |
| CHEMBL5028 | O14672 | ADAM10 | 80.54% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.52% | 95.89% |
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.
| Disporopsis pernyi |
| PubChem | 162996050 |
| LOTUS | LTS0124029 |
| wikiData | Q105124393 |