[(1S,2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] (9S)-9-methylheptadecanoate
Internal ID | 0eb86f85-df1d-41cd-ac89-93cd62b60e88 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
IUPAC Name | [(1S,2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] (9S)-9-methylheptadecanoate |
SMILES (Canonical) | CCCCCCCCC(C)CCCCCCCC(=O)OC1C(C(C(C(C1OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O |
SMILES (Isomeric) | CCCCCCCC[C@H](C)CCCCCCCC(=O)O[C@H]1[C@H]([C@H]([C@H]([C@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O |
InChI | InChI=1S/C30H56O12/c1-3-4-5-6-8-11-14-18(2)15-12-9-7-10-13-16-20(32)41-28-25(37)23(35)24(36)26(38)29(28)42-30-27(39)22(34)21(33)19(17-31)40-30/h18-19,21-31,33-39H,3-17H2,1-2H3/t18-,19+,21+,22-,23-,24+,25-,26+,27+,28-,29+,30-/m0/s1 |
InChI Key | YIKVPKTVJAIMRX-YIDNNBGOSA-N |
Popularity | 0 references in papers |
Molecular Formula | C30H56O12 |
Molecular Weight | 608.80 g/mol |
Exact Mass | 608.37717722 g/mol |
Topological Polar Surface Area (TPSA) | 207.00 Ų |
XlogP | 3.40 |
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 |
---|---|---|---|---|
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.55% | 99.17% |
CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 97.31% | 85.94% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.15% | 96.09% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 95.91% | 92.50% |
CHEMBL2581 | P07339 | Cathepsin D | 95.67% | 98.95% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.61% | 97.29% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.01% | 92.86% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.42% | 91.11% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.98% | 93.56% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.25% | 96.47% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.12% | 97.25% |
CHEMBL299 | P17252 | Protein kinase C alpha | 89.38% | 98.03% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 89.03% | 97.79% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.53% | 91.24% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.76% | 100.00% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 87.65% | 82.50% |
CHEMBL1993 | P26358 | DNA (cytosine-5)-methyltransferase 1 | 87.02% | 95.44% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.53% | 100.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 85.87% | 94.73% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.58% | 94.33% |
CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.13% | 87.45% |
CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.35% | 92.08% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.83% | 96.00% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.79% | 96.21% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.14% | 94.45% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.27% | 90.71% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.82% | 96.61% |
CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.59% | 91.81% |
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.
Solanum lanceolatum |
PubChem | 163106722 |
LOTUS | LTS0198013 |
wikiData | Q105348889 |