11-[3-[3-[5-[3,5-Dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3-hydroxyhexadecanoic acid
Internal ID | 100cc093-4f84-4fc1-a8b7-67464210854c |
Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Sophorolipids |
IUPAC Name | 11-[3-[3-[5-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3-hydroxyhexadecanoic acid |
SMILES (Canonical) | CCCCCC(CCCCCCCC(CC(=O)O)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)C)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O |
SMILES (Isomeric) | CCCCCC(CCCCCCCC(CC(=O)O)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)C)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O |
InChI | InChI=1S/C52H92O30/c1-6-7-11-15-25(16-13-10-8-9-12-14-24(54)17-28(55)56)76-51-45(37(65)33(61)27(78-51)19-71-47-39(67)34(62)29(57)20(2)72-47)82-52-46(36(64)32(60)26(18-53)77-52)81-49-41(69)38(66)43(23(5)75-49)79-50-42(70)44(31(59)22(4)74-50)80-48-40(68)35(63)30(58)21(3)73-48/h20-27,29-54,57-70H,6-19H2,1-5H3,(H,55,56) |
InChI Key | QLJIHHXXMBQESJ-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C52H92O30 |
Molecular Weight | 1197.30 g/mol |
Exact Mass | 1196.56734151 g/mol |
Topological Polar Surface Area (TPSA) | 472.00 Ų |
XlogP | -4.20 |
There are no found synonyms. |
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 |
---|---|---|---|---|
CHEMBL2581 | P07339 | Cathepsin D | 97.57% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.90% | 96.09% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.72% | 99.17% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.15% | 91.11% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.96% | 97.29% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.09% | 93.56% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.05% | 92.50% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.50% | 97.36% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.18% | 86.33% |
CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.91% | 92.08% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.83% | 100.00% |
CHEMBL3776 | Q14790 | Caspase-8 | 88.64% | 97.06% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.11% | 92.86% |
CHEMBL3401 | O75469 | Pregnane X receptor | 87.43% | 94.73% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.18% | 96.00% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.19% | 100.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.60% | 95.89% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.75% | 95.50% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.97% | 83.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.94% | 97.25% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.86% | 96.47% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.37% | 94.33% |
CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.30% | 92.32% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.91% | 89.00% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 80.84% | 97.86% |
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.
Ipomoea nil |
PubChem | 73814625 |
LOTUS | LTS0110774 |
wikiData | Q105223620 |