[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 14-[4,5-dihydroxy-6-(hydroxymethyl)-3-[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 | faf93d5b-ad1c-4d7d-bad2-5dad33e5a0c0 |
Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Sophorolipids |
IUPAC Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 14-[4,5-dihydroxy-6-(hydroxymethyl)-3-[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) | CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)CCC=C(C)CC(C=C(C)C(=O)OC3C(C(C(C(O3)CO)O)O)O)O |
SMILES (Isomeric) | CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)CCC=C(C)CC(C=C(C)C(=O)OC3C(C(C(C(O3)CO)O)O)O)O |
InChI | InChI=1S/C38H62O19/c1-6-38(5,57-37-33(30(48)27(45)24(17-41)54-37)55-35-31(49)28(46)25(43)22(15-39)52-35)12-8-11-18(2)9-7-10-19(3)13-21(42)14-20(4)34(51)56-36-32(50)29(47)26(44)23(16-40)53-36/h6,10-11,14,21-33,35-37,39-50H,1,7-9,12-13,15-17H2,2-5H3 |
InChI Key | YGMLZIOKJMDMKW-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C38H62O19 |
Molecular Weight | 822.90 g/mol |
Exact Mass | 822.38852974 g/mol |
Topological Polar Surface Area (TPSA) | 315.00 Ų |
XlogP | -1.00 |
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 | 96.26% | 91.11% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.34% | 99.17% |
CHEMBL2581 | P07339 | Cathepsin D | 95.33% | 98.95% |
CHEMBL3401 | O75469 | Pregnane X receptor | 95.20% | 94.73% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.32% | 96.47% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.22% | 96.09% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.93% | 97.21% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 90.78% | 98.75% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.55% | 97.25% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.88% | 96.95% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.85% | 97.36% |
CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.72% | 97.47% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.20% | 94.33% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.85% | 89.00% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.11% | 93.56% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.24% | 82.50% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.66% | 91.19% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.43% | 92.50% |
CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.99% | 97.53% |
CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.66% | 85.00% |
CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.41% | 94.00% |
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 | 163036110 |
LOTUS | LTS0121888 |
wikiData | Q105348156 |