6-[[8-Acetyloxy-4-formyl-9-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[5,6-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: fdad08f4-55c2-45cd-a5ef-b70a0d85cdd3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 6-[[8-acetyloxy-4-formyl-9-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[5,6-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(CC2OC(=O)C)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(CC(C(O7)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)O
• SMILES (Isomeric): CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2OC(=O)C)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(CC(C(O7)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)O
• InChI: InChI=1S/C59H90O27/c1-10-24(2)48(75)85-46-45(72)59(23-62)27(18-54(46,4)5)26-11-12-33-55(6)15-14-34(56(7,22-61)32(55)13-16-57(33,8)58(26,9)19-35(59)78-25(3)63)81-53-44(84-52-40(70)38(68)37(67)31(20-60)80-52)42(41(71)43(83-53)47(73)74)82-50-30(17-28(64)49(76)86-50)79-51-39(69)36(66)29(65)21-77-51/h10-11,22,27-46,49-53,60,62,64-72,76H,12-21,23H2,1-9H3,(H,73,74)
• InChI Key: VXOANOIARFXBDR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₀O₂₇
• Molecular Weight: 1231.30 g/mol
• Exact Mass: 1230.56694759 g/mol
• Topological Polar Surface Area (TPSA): 424.00 Ų
• XlogP: 0.10

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.25%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.35%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	95.35%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.52%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.83%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.76%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.97%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.55%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.80%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.63%	97.25%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.54%	94.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.90%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.36%	95.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.24%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.95%	91.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.24%	94.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.71%	91.07%
CHEMBL226	P30542	Adenosine A1 receptor	82.36%	95.93%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.24%	94.23%
CHEMBL5028	O14672	ADAM10	82.20%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.09%	97.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.92%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	81.76%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.73%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.40%	99.17%

Plants that contains it

• Camellia sinensis

Cross-Links

• PubChem: 163048494
• LOTUS: LTS0048161
• wikiData: Q105298628