methyl (2E,4R,6E,10E,14S)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-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

Details

• Internal ID: 9d0f1405-b62c-43d0-b34a-e8db0149ec9c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Sophorolipids
• IUPAC Name: methyl (2E,4R,6E,10E,14S)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-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)OC)O
• SMILES (Isomeric): C/C(=C\CC[C@@](C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/CC/C=C(\C)/C[C@H](/C=C(\C)/C(=O)OC)O
• InChI: InChI=1S/C33H54O14/c1-7-33(5,13-9-12-18(2)10-8-11-19(3)14-21(36)15-20(4)30(42)43-6)47-32-29(27(40)25(38)23(17-35)45-32)46-31-28(41)26(39)24(37)22(16-34)44-31/h7,11-12,15,21-29,31-32,34-41H,1,8-10,13-14,16-17H2,2-6H3/b18-12+,19-11+,20-15+/t21-,22-,23-,24-,25-,26+,27+,28-,29-,31+,32+,33-/m1/s1
• InChI Key: LAMRTXHVEXWMOH-FJTDXRJLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₄O₁₄
• Molecular Weight: 674.80 g/mol
• Exact Mass: 674.35135639 g/mol
• Topological Polar Surface Area (TPSA): 225.00 Ų
• XlogP: 1.20

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	97.92%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.27%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.65%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.64%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.99%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.00%	85.14%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	89.45%	94.33%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.91%	94.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.00%	96.47%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.97%	97.25%
CHEMBL4015	P41597	C-C chemokine receptor type 2	85.84%	98.57%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.43%	98.75%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.17%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.84%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	84.01%	91.19%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.94%	97.29%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.51%	97.47%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.76%	82.50%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.51%	95.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.11%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.83%	96.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.55%	96.90%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.29%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.09%	95.50%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 163083984
• LOTUS: LTS0103532
• wikiData: Q105148737