[6-Methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl] 2-methylbutanoate

Details

• Internal ID: 5f97e85a-73a6-4ce1-895e-20de75496708
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl] 2-methylbutanoate
• SMILES (Canonical): CCCCCC1CCCCCCCCCC(=O)OC2C(C(C(OC2OC3C(C(C(OC3O1)C)O)O)C)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)O)O)O)OC6C(C(C(C(O6)C)O)O)O)OC(=O)C(C)CC)O
• SMILES (Isomeric): CCCCCC1CCCCCCCCCC(=O)OC2C(C(C(OC2OC3C(C(C(OC3O1)C)O)O)C)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)O)O)O)OC6C(C(C(C(O6)C)O)O)O)OC(=O)C(C)CC)O
• InChI: InChI=1S/C51H88O23/c1-9-11-17-20-29-21-18-15-13-12-14-16-19-22-30(52)69-43-39(61)40(27(7)66-50(43)73-42-36(58)33(55)26(6)65-49(42)68-29)71-51-45(70-46(62)23(3)10-2)44(74-48-38(60)35(57)32(54)25(5)64-48)41(28(8)67-51)72-47-37(59)34(56)31(53)24(4)63-47/h23-29,31-45,47-51,53-61H,9-22H2,1-8H3
• InChI Key: JFUPYRTZBHJNLX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₈O₂₃
• Molecular Weight: 1069.20 g/mol
• Exact Mass: 1068.57163905 g/mol
• Topological Polar Surface Area (TPSA): 327.00 Ų
• XlogP: 2.50

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
CHEMBL2581	P07339	Cathepsin D	99.15%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.34%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.58%	96.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.32%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.24%	91.11%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	91.85%	90.24%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.46%	93.56%
CHEMBL5255	O00206	Toll-like receptor 4	90.96%	92.50%
CHEMBL4072	P07858	Cathepsin B	90.68%	93.67%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.96%	96.61%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.66%	92.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.36%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.18%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.99%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.26%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.01%	95.89%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.31%	83.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.95%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	84.65%	91.19%
CHEMBL1968	P07099	Epoxide hydrolase 1	84.56%	98.57%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.99%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.80%	97.36%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.95%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.50%	86.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.22%	96.38%
CHEMBL3401	O75469	Pregnane X receptor	81.56%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.36%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.00%	95.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.45%	96.77%

Plants that contains it

• Ipomoea murucoides

Cross-Links

• PubChem: 72987969
• LOTUS: LTS0020113
• wikiData: Q105127036