[(2S,3R,4R,5R,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-4,5-dihydroxy-6-methyloxan-3-yl] (2E,4S,6E,10E,14R)-14-[(2S,3R,4S,5R,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-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoate
Internal ID | 7bb4c0eb-71a8-4243-94dd-ab3f6eacf1ed |
Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Sophorolipids |
IUPAC Name | [(2S,3R,4R,5R,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-4,5-dihydroxy-6-methyloxan-3-yl] (2E,4S,6E,10E,14R)-14-[(2S,3R,4S,5R,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-4-hydroxy-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)O)OC(=O)C(=CC(CC(=CCCC(=CCCC(C)(C=C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)C)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)O)OC(=O)/C(=C/[C@H](C/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)O)/C)O)O)O |
InChI | InChI=1S/C82H134O38/c1-13-81(11,119-79-71(62(98)56(92)49(34-85)112-79)117-76-66(102)59(95)54(90)47(32-83)110-76)28-18-26-39(4)21-15-20-38(3)23-17-25-42(7)36-106-75-68(104)64(100)69(51(114-75)37-107-74-65(101)58(94)52(88)44(9)108-74)116-78-70(61(97)53(89)45(10)109-78)115-73(105)43(8)31-46(87)30-41(6)24-16-22-40(5)27-19-29-82(12,14-2)120-80-72(63(99)57(93)50(35-86)113-80)118-77-67(103)60(96)55(91)48(33-84)111-77/h13-14,20,24-27,31,44-72,74-80,83-104H,1-2,15-19,21-23,28-30,32-37H2,3-12H3/b38-20+,39-26+,40-27+,41-24+,42-25-,43-31+/t44-,45-,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 | RQTJTAXXBXPNGE-RUBYKQCMSA-N |
Popularity | 0 references in papers |
Molecular Formula | C82H134O38 |
Molecular Weight | 1727.90 g/mol |
Exact Mass | 1726.8553098 g/mol |
Topological Polar Surface Area (TPSA) | 601.00 Ų |
XlogP | -0.70 |
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 | 97.95% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 96.21% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.76% | 96.09% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.56% | 99.17% |
CHEMBL3401 | O75469 | Pregnane X receptor | 94.93% | 94.73% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.43% | 97.36% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.55% | 96.47% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.18% | 97.25% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.77% | 86.33% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.15% | 89.00% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.53% | 98.75% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.26% | 96.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.99% | 97.09% |
CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 83.42% | 98.57% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.61% | 97.21% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.42% | 96.95% |
CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.31% | 94.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.14% | 91.19% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.12% | 97.29% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.73% | 82.50% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.65% | 92.50% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.81% | 93.56% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.67% | 93.18% |
CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.19% | 85.00% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.13% | 94.33% |
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 | 163067407 |
LOTUS | LTS0187458 |
wikiData | Q105243577 |