[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-30-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-33-(3-methylbutanoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl (2R,3S)-3-hydroxy-2-methylbutanoate

Details

• Internal ID: 5d3128d3-ad20-4c9b-873b-1eccb7730a53
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-30-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-33-(3-methylbutanoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl (2R,3S)-3-hydroxy-2-methylbutanoate
• InChI: InChI=1S/C55H94O24/c1-11-12-18-21-34-22-19-16-14-13-15-17-20-23-36(58)74-48-45(77-52-43(65)42(64)44(32(9)70-52)76-51(67)28(5)30(7)57)33(10)71-55(49(48)75-37(59)24-26(2)3)79-47-41(63)39(61)35(25-68-50(66)27(4)29(6)56)73-54(47)78-46-40(62)38(60)31(8)69-53(46)72-34/h26-35,38-49,52-57,60-65H,11-25H2,1-10H3/t27-,28-,29+,30+,31-,32-,33+,34+,35-,38-,39-,40+,41+,42-,43-,44-,45+,46-,47-,48-,49-,52+,53+,54+,55+/m1/s1
• InChI Key: JTHTZSOMPITLTF-TXDMNJMXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₉₄O₂₄
• Molecular Weight: 1139.30 g/mol
• Exact Mass: 1138.61350386 g/mol
• Topological Polar Surface Area (TPSA): 341.00 Ų
• XlogP: 4.10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.05%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.24%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.90%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	96.54%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.11%	91.11%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.73%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.87%	93.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.03%	96.38%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.92%	92.62%
CHEMBL5255	O00206	Toll-like receptor 4	91.88%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.70%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.24%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.21%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	88.86%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.78%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.56%	89.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.24%	98.75%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.80%	83.00%
CHEMBL5957	P21589	5'-nucleotidase	86.79%	97.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.24%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	85.91%	97.79%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.27%	95.71%
CHEMBL3401	O75469	Pregnane X receptor	85.17%	94.73%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.19%	82.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.52%	86.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	83.23%	95.64%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.98%	96.90%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.89%	95.17%
CHEMBL1968	P07099	Epoxide hydrolase 1	82.64%	98.57%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	82.64%	90.24%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	82.45%	80.33%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.42%	92.88%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.17%	96.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.15%	96.77%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.00%	97.47%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.91%	97.36%
CHEMBL221	P23219	Cyclooxygenase-1	81.55%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.40%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.18%	95.50%
CHEMBL3776	Q14790	Caspase-8	80.59%	97.06%
CHEMBL2514	O95665	Neurotensin receptor 2	80.57%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	80.56%	98.03%

Plants that contains it

• Ipomoea stans

Cross-Links

• PubChem: 163039776
• LOTUS: LTS0099030
• wikiData: Q105134780