[1-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[8-(2-octylcyclopropyl)octanoyloxy]propan-2-yl] octadec-9-enoate

Details

• Internal ID: 803fb662-6103-4211-beed-88ed92a1a36b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Sophorolipids
• IUPAC Name: [1-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[8-(2-octylcyclopropyl)octanoyloxy]propan-2-yl] octadec-9-enoate
• SMILES (Canonical): CCCCCCCCC=CCCCCCCCC(=O)OC(COC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)COC(=O)CCCCCCCC3CC3CCCCCCCC
• SMILES (Isomeric): CCCCCCCCC=CCCCCCCCC(=O)OC(COC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)COC(=O)CCCCCCCC3CC3CCCCCCCC
• InChI: InChI=1S/C52H94O15/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-23-28-32-44(56)64-40(36-62-43(55)31-27-24-20-22-26-30-39-33-38(39)29-25-21-10-8-6-4-2)37-63-52-50(48(60)46(58)42(35-54)66-52)67-51-49(61)47(59)45(57)41(34-53)65-51/h14-15,38-42,45-54,57-61H,3-13,16-37H2,1-2H3
• InChI Key: NFMMZNHSINJCBG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₉₄O₁₅
• Molecular Weight: 959.30 g/mol
• Exact Mass: 958.65927229 g/mol
• Topological Polar Surface Area (TPSA): 231.00 Ų
• XlogP: 11.80

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
CHEMBL3060	Q9Y345	Glycine transporter 2	98.99%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	97.77%	92.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.78%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.28%	91.11%
CHEMBL299	P17252	Protein kinase C alpha	95.20%	98.03%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	93.54%	85.94%
CHEMBL2581	P07339	Cathepsin D	93.39%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	92.60%	92.86%
CHEMBL2996	Q05655	Protein kinase C delta	91.76%	97.79%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.57%	97.29%
CHEMBL220	P22303	Acetylcholinesterase	90.11%	94.45%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.87%	92.08%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.26%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.01%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.67%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.49%	96.00%
CHEMBL230	P35354	Cyclooxygenase-2	87.86%	89.63%
CHEMBL340	P08684	Cytochrome P450 3A4	87.82%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.80%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.73%	96.95%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	87.66%	92.32%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	87.57%	83.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.84%	93.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.05%	94.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.88%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.85%	100.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.88%	91.81%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	84.49%	97.47%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.18%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	83.02%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.87%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.78%	97.25%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.94%	97.50%

Plants that contains it

• Fagraea gracilipes
• Gentiana macrophylla

Cross-Links

• PubChem: 162947431
• LOTUS: LTS0084449
• wikiData: Q105124144