[(2R,3R,4R,5S,6S)-2-[(2R,3S,4R,5R,6R)-6-[(2Z,6E,10E,14S)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] (2Z,6E,10E,14S)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoate
Internal ID | 1ce50095-2e9f-4d56-97f7-cf2e17f974a6 |
Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Sophorolipids |
IUPAC Name | [(2R,3R,4R,5S,6S)-2-[(2R,3S,4R,5R,6R)-6-[(2Z,6E,10E,14S)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] (2Z,6E,10E,14S)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoate |
SMILES (Canonical) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC(=CCCC(=CCCC(=CCCC(C)(C=C)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O)C)C)C)O)O)OC5C(C(C(C(O5)C)O)OC(=O)C(=CCCC(=CCCC(=CCCC(C)(C=C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)O)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC/C(=C\CC/C(=C/CC/C(=C/CC[C@@](C)(C=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)/C)/C)/C)O)O)O[C@@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)OC(=O)/C(=C\CC/C(=C/CC/C(=C/CC[C@@](C)(C=C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)/C)/C)/C)O)O)O)O |
InChI | InChI=1S/C82H134O37/c1-13-81(11,118-79-71(61(96)56(91)49(35-85)111-79)116-76-65(100)59(94)54(89)47(33-83)109-76)31-19-28-41(5)23-15-21-39(3)25-17-27-43(7)37-105-75-67(102)63(98)69(51(113-75)38-106-74-64(99)58(93)52(87)45(9)107-74)115-78-68(103)70(53(88)46(10)108-78)114-73(104)44(8)30-18-26-40(4)22-16-24-42(6)29-20-32-82(12,14-2)119-80-72(62(97)57(92)50(36-86)112-80)117-77-66(101)60(95)55(90)48(34-84)110-77/h13-14,21-22,27-30,45-72,74-80,83-103H,1-2,15-20,23-26,31-38H2,3-12H3/b39-21+,40-22+,41-28+,42-29+,43-27-,44-30-/t45-,46-,47+,48+,49+,50+,51+,52-,53-,54+,55+,56+,57+,58+,59-,60-,61-,62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,74+,75+,76-,77-,78+,79-,80-,81+,82+/m0/s1 |
InChI Key | UVXIGOYHBNYWSC-QUBBTQIHSA-N |
Popularity | 0 references in papers |
Molecular Formula | C82H134O37 |
Molecular Weight | 1711.90 g/mol |
Exact Mass | 1710.8603952 g/mol |
Topological Polar Surface Area (TPSA) | 580.00 Ų |
XlogP | 0.40 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.40% | 91.11% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 95.25% | 97.36% |
CHEMBL3401 | O75469 | Pregnane X receptor | 94.56% | 94.73% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.41% | 97.25% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.69% | 96.09% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.70% | 99.17% |
CHEMBL2581 | P07339 | Cathepsin D | 91.17% | 98.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.67% | 86.33% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.39% | 96.61% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.10% | 89.00% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.94% | 96.47% |
CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.85% | 95.71% |
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.72% | 83.57% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.79% | 96.00% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.82% | 98.75% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.57% | 92.50% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.82% | 96.90% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.15% | 91.24% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.85% | 86.92% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.72% | 94.33% |
CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.27% | 97.47% |
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.
Capsicum annuum |
PubChem | 162869105 |
LOTUS | LTS0273635 |
wikiData | Q105280170 |