4-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-[[2,22,23-trihydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Details

• Internal ID: ad6d5796-067b-4aeb-be9e-ee9dc062a2cc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-[[2,22,23-trihydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC=C(C)C(=O)OC1C(C23C(CC1(C)C)C4(CCC5C6(CCC(C(C6CCC5(C4(CC2O)C)C)(C)C)OC7C(C(C(C(O7)C(=O)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)OC3O)O
• SMILES (Isomeric): CC=C(C)C(=O)OC1C(C23C(CC1(C)C)C4(CCC5C6(CCC(C(C6CCC5(C4(CC2O)C)C)(C)C)OC7C(C(C(C(O7)C(=O)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)OC3O)O
• InChI: InChI=1S/C59H94O27/c1-11-22(2)47(75)85-45-44(72)59-28(18-53(45,4)5)58(86-52(59)76)17-13-27-55(8)15-14-30(54(6,7)26(55)12-16-56(27,9)57(58,10)19-29(59)62)80-51-43(84-49-38(70)35(67)32(64)24(20-60)78-49)40(39(71)41(82-51)46(73)74)81-50-42(36(68)33(65)25(21-61)79-50)83-48-37(69)34(66)31(63)23(3)77-48/h11,23-45,48-52,60-72,76H,12-21H2,1-10H3,(H,73,74)
• InChI Key: ZEWBGRYEXJOMLU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₄O₂₇
• Molecular Weight: 1235.40 g/mol
• Exact Mass: 1234.59824772 g/mol
• Topological Polar Surface Area (TPSA): 430.00 Ų
• XlogP: 0.20

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.42%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.79%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	96.15%	90.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.35%	97.36%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.69%	93.00%
CHEMBL2581	P07339	Cathepsin D	88.92%	98.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.16%	91.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.11%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.53%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.44%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.86%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	85.46%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.32%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.85%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.27%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.40%	93.04%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.23%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.08%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.25%	91.07%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.86%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.37%	91.19%

Plants that contains it

• Maesa lanceolata

Cross-Links

• PubChem: 162875138
• LOTUS: LTS0070744
• wikiData: Q105373745