Capsianoside E

Details

• Internal ID: 28240f0c-153c-429a-b875-cc6cea3d2ad4
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Sophorolipids
• IUPAC Name: [2-[[6-[2-[(2Z,6E,10E)-14-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-methyloxan-3-yl] (2E,6E,10E)-14-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoate
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(C(OC(C3O)OCC(=CCCC(=CCCC(=CCCC(C)(C=C)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)C)O)O)O)O)OC(=O)C(=CCCC(=CCCC(=CCCC(C)(C=C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(C(OC(C3O)OC/C(=C\CC/C(=C/CC/C(=C/CCC(C)(C=C)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)/C)/C)/C)C)O)O)O)O)OC(=O)/C(=C/CC/C(=C/CC/C(=C/CCC(C)(C=C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)/C)/C)/C)O)O
• InChI: InChI=1S/C82H134O37/c1-13-81(11,118-79-71(63(98)56(91)49(35-85)111-79)116-75-65(100)59(94)54(89)47(33-83)109-75)31-19-28-41(5)23-15-21-39(3)25-17-27-43(7)37-105-74-68(103)69(53(88)46(10)107-74)115-77-67(102)61(96)58(93)51(113-77)38-106-78-70(62(97)52(87)45(9)108-78)114-73(104)44(8)30-18-26-40(4)22-16-24-42(6)29-20-32-82(12,14-2)119-80-72(64(99)57(92)50(36-86)112-80)117-76-66(101)60(95)55(90)48(34-84)110-76/h13-14,21-22,27-30,45-72,74-80,83-103H,1-2,15-20,23-26,31-38H2,3-12H3/b39-21+,40-22+,41-28+,42-29+,43-27-,44-30+
• InChI Key: UXMODMFPEVZYRG-JZKHGTLTSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₂H₁₃₄O₃₇
• Molecular Weight: 1711.90 g/mol
• Exact Mass: 1710.8603952 g/mol
• Topological Polar Surface Area (TPSA): 580.00 Ų
• XlogP: 0.40

Synonyms

• Capsianside E
• SCHEMBL17305084

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	98.33%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.78%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.46%	97.25%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.30%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.17%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.13%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.24%	99.17%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	89.74%	95.71%
CHEMBL2581	P07339	Cathepsin D	89.14%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.10%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.40%	96.47%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	84.45%	83.57%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.25%	91.24%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.79%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.52%	89.34%
CHEMBL5255	O00206	Toll-like receptor 4	82.63%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.23%	94.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.75%	86.92%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.45%	96.90%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.18%	98.75%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 118550821
• LOTUS: LTS0141140
• wikiData: Q104396643