[(1R,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] 16-methylheptadecanoate

Details

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Internal ID 39b6982e-b386-47d4-9505-04da3d204396
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name [(1R,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] 16-methylheptadecanoate
SMILES (Canonical) CC(C)CCCCCCCCCCCCCCC(=O)OC1C(C(C(C(C1OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
SMILES (Isomeric) CC(C)CCCCCCCCCCCCCCC(=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/c1-18(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-20(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/t19-,21-,22+,23+,24-,25+,26-,27-,28-,29-,30+/m1/s1
InChI Key WLYICPDNPZKSFD-CKHDYPFJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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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

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,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] 16-methylheptadecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.36% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.72% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.32% 91.11%
CHEMBL5255 O00206 Toll-like receptor 4 93.29% 92.50%
CHEMBL2581 P07339 Cathepsin D 92.42% 98.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.77% 96.47%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.14% 97.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.64% 93.56%
CHEMBL237 P41145 Kappa opioid receptor 88.20% 98.10%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 87.23% 85.94%
CHEMBL3401 O75469 Pregnane X receptor 85.09% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.96% 96.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.67% 94.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.28% 91.24%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.93% 82.50%
CHEMBL4040 P28482 MAP kinase ERK2 82.90% 83.82%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.71% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.28% 94.45%
CHEMBL1993 P26358 DNA (cytosine-5)-methyltransferase 1 82.10% 95.44%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.95% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.93% 90.71%

Plants that contains it

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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.
Solanum lanceolatum

Cross-Links

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PubChem 163106432
LOTUS LTS0088613
wikiData Q105308342