(1S,4aS,6S,7aS)-1-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S)-3,4-dihydroxy-4-[[(E,6S)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid

Details

• Internal ID: 43a4f6ed-a794-4a6a-8a44-41dd84f77d51
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (1S,4aS,6S,7aS)-1-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S)-3,4-dihydroxy-4-[[(E,6S)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
• SMILES (Canonical): CC(CCC=C(C)C(=O)OCC1(COC(C1O)OC2C(C(C(OC2OC3C4C(CC(C4=C)O)C(=CO3)C(=O)O)CO)O)O)O)CCO
• SMILES (Isomeric): C[C@@H](CC/C=C(\C)/C(=O)OC[C@]1(CO[C@@H]([C@@H]1O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@H]4[C@H](C[C@@H](C4=C)O)C(=CO3)C(=O)O)CO)O)O)O)CCO
• InChI: InChI=1S/C31H46O16/c1-14(7-8-32)5-4-6-15(2)27(40)43-12-31(41)13-44-30(25(31)37)46-24-23(36)22(35)20(10-33)45-29(24)47-28-21-16(3)19(34)9-17(21)18(11-42-28)26(38)39/h6,11,14,17,19-25,28-30,32-37,41H,3-5,7-10,12-13H2,1-2H3,(H,38,39)/b15-6+/t14-,17+,19-,20+,21+,22+,23-,24+,25-,28-,29-,30+,31+/m0/s1
• InChI Key: DXKBUDRBDSPMIW-YSHTUWQFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₆O₁₆
• Molecular Weight: 674.70 g/mol
• Exact Mass: 674.27858538 g/mol
• Topological Polar Surface Area (TPSA): 251.00 Ų
• XlogP: -1.60

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.77%	91.11%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	96.14%	94.08%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.49%	89.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.35%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.24%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.63%	90.17%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	92.20%	94.23%
CHEMBL340	P08684	Cytochrome P450 3A4	91.02%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.95%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.35%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.21%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.03%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.21%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.03%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	86.40%	94.73%
CHEMBL2581	P07339	Cathepsin D	86.11%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.28%	96.61%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.87%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.16%	93.56%
CHEMBL5028	O14672	ADAM10	84.06%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.35%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.63%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.84%	97.25%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.74%	98.75%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.70%	92.88%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.65%	94.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.20%	90.71%
CHEMBL2514	O95665	Neurotensin receptor 2	80.84%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	80.83%	95.93%
CHEMBL5255	O00206	Toll-like receptor 4	80.22%	92.50%

Plants that contains it

• Volkameria inermis

Cross-Links

• PubChem: 163014615
• LOTUS: LTS0072619
• wikiData: Q104991039