Capsianoside F

Details

• Internal ID: d349ffaf-d1dc-4abe-8e2a-b8e388e0c1ab
• 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]-3,5-dihydroxy-6-methyloxan-4-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)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
• 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)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
• InChI: InChI=1S/C82H134O37/c1-13-81(11,118-79-71(62(97)56(91)49(35-85)111-79)116-76-64(99)59(94)54(89)47(33-83)109-76)31-19-28-41(5)23-15-21-39(3)25-17-27-43(7)37-105-74-68(103)70(53(88)46(10)107-74)115-78-66(101)61(96)58(93)51(113-78)38-106-75-67(102)69(52(87)45(9)108-75)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(63(98)57(92)50(36-86)112-80)117-77-65(100)60(95)55(90)48(34-84)110-77/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: XIQPUQZGYSYODK-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 F

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	98.75%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.65%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	94.19%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.02%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.86%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.72%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.27%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.38%	98.95%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	89.70%	95.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.10%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.49%	96.47%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	84.41%	97.47%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.24%	96.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.96%	91.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.82%	94.33%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.77%	98.75%
CHEMBL5255	O00206	Toll-like receptor 4	82.63%	92.50%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.03%	83.57%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.82%	96.90%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.75%	86.92%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 131751078
• LOTUS: LTS0021531
• wikiData: Q104396644