Capsianside C

Details

• Internal ID: 4df8c2d8-27a3-461f-8406-72c3f1cf4291
• 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-4-hydroxy-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(=CC(CC(=CCCC(=CCCC(C)(C=C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)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/C(C/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)O)/C)O)O
• InChI: InChI=1S/C82H134O38/c1-13-81(11,119-79-71(63(99)56(92)49(34-85)112-79)117-75-65(101)59(95)54(90)47(32-83)110-75)28-18-26-39(4)21-15-20-38(3)23-17-25-42(7)36-106-74-68(104)69(53(89)45(10)108-74)116-77-67(103)61(97)58(94)51(114-77)37-107-78-70(62(98)52(88)44(9)109-78)115-73(105)43(8)31-46(87)30-41(6)24-16-22-40(5)27-19-29-82(12,14-2)120-80-72(64(100)57(93)50(35-86)113-80)118-76-66(102)60(96)55(91)48(33-84)111-76/h13-14,20,24-27,31,44-72,74-80,83-104H,1-2,15-19,21-23,28-30,32-37H2,3-12H3/b38-20+,39-26+,40-27+,41-24+,42-25-,43-31+
• InChI Key: AWBYFCMZVKGNSB-RPQRBYGFSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₂H₁₃₄O₃₈
• Molecular Weight: 1727.90 g/mol
• Exact Mass: 1726.8553098 g/mol
• Topological Polar Surface Area (TPSA): 601.00 Ų
• XlogP: -0.70

Synonyms

• SCHEMBL17305091

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	98.37%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.07%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.91%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.73%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.84%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.05%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.73%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.14%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.15%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.12%	96.47%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.46%	95.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.77%	97.21%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.60%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.26%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.99%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.73%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	83.41%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.40%	93.56%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.99%	82.50%
CHEMBL4015	P41597	C-C chemokine receptor type 2	82.65%	98.57%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.28%	94.33%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.77%	94.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.28%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.71%	92.50%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.19%	85.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.15%	92.29%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.07%	100.00%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 118550826
• LOTUS: LTS0154456
• wikiData: Q104396638