6-[[8a-(Acetyloxymethyl)-8,9-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Details

• Internal ID: 8e0042d3-21a5-4dab-8391-5112430742f0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 6-[[8a-(acetyloxymethyl)-8,9-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)COC(=O)C)O
• SMILES (Isomeric): CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)COC(=O)C)O
• InChI: InChI=1S/C59H92O26/c1-11-24(2)49(75)85-47-46(72)59(23-78-25(3)61)27(18-54(47,4)5)26-12-13-32-56(8)16-15-34(55(6,7)31(56)14-17-57(32,9)58(26,10)19-33(59)64)80-53-45(84-51-40(70)38(68)37(67)30(20-60)79-51)42(41(71)43(82-53)48(73)74)81-52-44(36(66)29(63)22-77-52)83-50-39(69)35(65)28(62)21-76-50/h11-12,27-47,50-53,60,62-72H,13-23H2,1-10H3,(H,73,74)
• InChI Key: WAICKBYMIHVFCN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₂O₂₆
• Molecular Weight: 1217.30 g/mol
• Exact Mass: 1216.58768304 g/mol
• Topological Polar Surface Area (TPSA): 407.00 Ų
• XlogP: 0.40

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	97.52%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.69%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.02%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	94.17%	90.17%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	91.10%	91.65%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.64%	93.00%
CHEMBL2581	P07339	Cathepsin D	89.63%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.09%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	88.39%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.46%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.44%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.38%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.97%	91.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.85%	97.09%
CHEMBL5028	O14672	ADAM10	85.05%	97.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.00%	97.36%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.61%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.58%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.52%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	84.43%	92.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.65%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.14%	99.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.21%	96.77%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.71%	91.07%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.49%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.44%	89.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.39%	89.44%

Plants that contains it

• Camellia sinensis

Cross-Links

• PubChem: 85212625
• LOTUS: LTS0217145
• wikiData: Q105300228