(3R,12S)-12-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-hydroxyhexadecanoic acid
| Internal ID | 2c467eaa-653b-4799-97c6-04108281a74a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Sophorolipids |
| IUPAC Name | (3R,12S)-12-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-hydroxyhexadecanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H80O23/c1-6-8-16-25(17-14-12-10-9-11-13-15-24(47)18-28(48)49)63-44-39(34(55)31(52)27(65-44)20-60-42-36(57)32(53)29(50)22(4)61-42)68-45-40(33(54)30(51)26(19-46)64-45)67-43-37(58)35(56)38(23(5)62-43)66-41(59)21(3)7-2/h21-27,29-40,42-47,50-58H,6-20H2,1-5H3,(H,48,49)/t21-,22-,23-,24+,25-,26+,27+,29-,30+,31+,32+,33-,34-,35-,36+,37+,38-,39+,40+,42+,43-,44+,45-/m0/s1 |
| InChI Key | ANAGMXSUOWSSPU-LRLRJSSPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C45H80O23 |
| Molecular Weight | 989.10 g/mol |
| Exact Mass | 988.50903879 g/mol |
| Topological Polar Surface Area (TPSA) | 360.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of (3R,12S)-12-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-hydroxyhexadecanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/41b72b80-85b6-11ee-b69f-692b4903afd0.jpg "2D Structure of (3R,12S)-12-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-hydroxyhexadecanoic acid")
| 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 | 98.52% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.28% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.09% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.00% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.00% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.22% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.15% | 96.47% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.12% | 92.50% |
| CHEMBL3776 | Q14790 | Caspase-8 | 90.63% | 97.06% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.57% | 97.36% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.82% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.54% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.45% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.96% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.69% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.44% | 98.75% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 85.37% | 92.32% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.49% | 90.17% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 84.32% | 97.86% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.02% | 92.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.47% | 100.00% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 81.84% | 95.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.66% | 96.90% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.52% | 97.79% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.35% | 82.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.26% | 89.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.02% | 92.08% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.02% | 95.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.00% | 98.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163103386 |
| LOTUS | LTS0116131 |
| wikiData | Q104915045 |