(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Details

• Internal ID: 4edad2df-02de-4246-8e23-28824fce1917
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC=C(C)C(=O)OC1CC(CC2C1(C(CC3(C2=CCC4C3(CCC5C4(CCC(C5(C)CO)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)C)C)O)CO)(C)C
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@H]1CC(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C)O)CO)(C)C
• InChI: InChI=1S/C57H90O25/c1-9-24(2)47(73)77-34-18-52(3,4)16-26-25-10-11-31-53(5)14-13-33(54(6,22-59)30(53)12-15-55(31,7)56(25,8)17-32(63)57(26,34)23-60)78-51-45(82-49-40(69)38(67)37(66)29(19-58)76-49)42(41(70)43(80-51)46(71)72)79-50-44(36(65)28(62)21-75-50)81-48-39(68)35(64)27(61)20-74-48/h9-10,26-45,48-51,58-70H,11-23H2,1-8H3,(H,71,72)/b24-9-/t26-,27+,28-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,48-,49-,50-,51+,53-,54-,55+,56+,57-/m0/s1
• InChI Key: RGXMIEKGUUFCBA-MLKDDPGESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₉₀O₂₅
• Molecular Weight: 1175.30 g/mol
• Exact Mass: 1174.57711835 g/mol
• Topological Polar Surface Area (TPSA): 400.00 Ų
• XlogP: 0.30

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.23%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.39%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.59%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	90.42%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.37%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.79%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.62%	97.36%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.53%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.50%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	85.96%	94.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.64%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.56%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.13%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.00%	100.00%
CHEMBL5028	O14672	ADAM10	83.22%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.10%	97.25%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.78%	91.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.75%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.72%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.85%	94.00%
CHEMBL2581	P07339	Cathepsin D	80.60%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.56%	95.89%

Plants that contains it

• Camellia sinensis

Cross-Links

• PubChem: 16105313
• LOTUS: LTS0205881
• wikiData: Q105236141