1-[5-[hydroxy-[3-[5-[3-[hydroxy-[3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enoxy]-5-[hydroxy-[3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enoyl]amino]-N,N-dimethyl-1-oxopentan-2-amine oxide

Details

• Internal ID: df1300d9-744f-465c-a242-26f19377ff0e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 1-[5-[hydroxy-[3-[5-[3-[hydroxy-[3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enoxy]-5-[hydroxy-[3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enoyl]amino]-N,N-dimethyl-1-oxopentan-2-amine oxide
• InChI: InChI=1S/C47H78N6O23/c1-26(12-18-72-45(67)31(53(4,5)71)11-8-17-52(70)36(58)23-28(3)14-20-74-47-42(64)40(62)38(60)33(25-55)76-47)21-34(56)50(68)15-6-9-29-43(65)49-30(44(66)48-29)10-7-16-51(69)35(57)22-27(2)13-19-73-46-41(63)39(61)37(59)32(24-54)75-46/h21-23,29-33,37-42,46-47,54-55,59-64,68-70H,6-20,24-25H2,1-5H3,(H,48,66)(H,49,65)
• InChI Key: SVXOUISIUFHSDS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₈N₆O₂₃
• Molecular Weight: 1095.10 g/mol
• Exact Mass: 1094.51183276 g/mol
• Topological Polar Surface Area (TPSA): 423.00 Ų
• XlogP: -3.20

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
CHEMBL4040	P28482	MAP kinase ERK2	99.78%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.33%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.77%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.61%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.37%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	95.35%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.98%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.16%	90.08%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	87.85%	92.32%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.43%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.48%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.49%	96.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.90%	95.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.63%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	82.47%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.40%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.64%	97.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.11%	91.24%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.93%	96.47%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.62%	96.90%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.33%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163192516
• LOTUS: LTS0071133
• wikiData: Q104197719