4-[[3-[6-[(3-Carboxy-2-hydroxypropanoyl)oxymethyl]-5-[6-[(3-carboxy-2-hydroxypropanoyl)oxymethyl]-5-[6-[(3-carboxy-2-hydroxypropanoyl)oxymethyl]-5-[6-[(3-carboxy-2-hydroxypropanoyl)oxymethyl]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid

Details

• Internal ID: 46a4e9f4-046d-4088-81a2-f98a0b04d83d
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: 4-[[3-[6-[(3-carboxy-2-hydroxypropanoyl)oxymethyl]-5-[6-[(3-carboxy-2-hydroxypropanoyl)oxymethyl]-5-[6-[(3-carboxy-2-hydroxypropanoyl)oxymethyl]-5-[6-[(3-carboxy-2-hydroxypropanoyl)oxymethyl]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid
• SMILES (Canonical): C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)O)COC(=O)C(CC(=O)O)O)COC(=O)C(CC(=O)O)O)COC(=O)C(CC(=O)O)O)COC(=O)C(CC(=O)O)O)COC(=O)C(CC(=O)O)O)O)O)O)O
• SMILES (Isomeric): C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)O)COC(=O)C(CC(=O)O)O)COC(=O)C(CC(=O)O)O)COC(=O)C(CC(=O)O)O)COC(=O)C(CC(=O)O)O)COC(=O)C(CC(=O)O)O)O)O)O)O
• InChI: InChI=1S/C56H82O51/c57-6-17-28(73)29(74)36(81)52(98-17)104-42-19(8-93-47(87)13(59)2-24(65)66)100-54(38(83)31(42)76)106-44-21(10-95-49(89)15(61)4-26(69)70)102-56(40(85)33(44)78)107-45-22(11-96-50(90)16(62)5-27(71)72)101-55(39(84)34(45)79)105-43-20(9-94-48(88)14(60)3-25(67)68)99-53(37(82)32(43)77)103-41-18(97-51(91)35(80)30(41)75)7-92-46(86)12(58)1-23(63)64/h12-22,28-45,51-62,73-85,91H,1-11H2,(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)
• InChI Key: UUQIJLPFVKLGBB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₈₂O₅₁
• Molecular Weight: 1571.20 g/mol
• Exact Mass: 1570.3822982 g/mol
• Topological Polar Surface Area (TPSA): 824.00 Ų
• XlogP: -16.10

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.26%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.00%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.83%	86.92%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.72%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.71%	99.17%
CHEMBL2581	P07339	Cathepsin D	84.79%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	84.53%	92.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.12%	96.00%
CHEMBL3776	Q14790	Caspase-8	84.10%	97.06%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.70%	96.47%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	83.65%	92.78%
CHEMBL209	P07477	Trypsin I	80.15%	90.00%

Plants that contains it

• Aloe vera

Cross-Links

• PubChem: 73069081
• LOTUS: LTS0069518
• wikiData: Q105279537