(2R,3S,4S,5R,6S)-6-[[(3S,4R,4aR,6aR,6bR,8S,8aR,9S,10S,12aS,14aS,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(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-hydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

Details

• Internal ID: c472eeca-d4ab-4cca-87e2-10a3c2016482
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2R,3S,4S,5R,6S)-6-[[(3S,4R,4aR,6aR,6bR,8S,8aR,9S,10S,12aS,14aS,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(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-hydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• InChI: InChI=1S/C54H84O23/c1-10-23(2)45(69)77-42-43(71-24(3)58)54(22-57)26(17-49(42,4)5)25-11-12-30-50(6)15-14-32(51(7,21-56)29(50)13-16-52(30,8)53(25,9)18-31(54)60)73-48-40(75-46-36(64)33(61)27(59)20-70-46)38(66)39(41(76-48)44(67)68)74-47-37(65)35(63)34(62)28(19-55)72-47/h10-11,26-43,46-48,55-57,59-66H,12-22H2,1-9H3,(H,67,68)/b23-10-/t26-,27+,28-,29+,30-,31-,32-,33+,34-,35+,36+,37-,38-,39-,40+,41+,42+,43+,46+,47+,48-,50-,51-,52+,53-,54-/m0/s1
• InChI Key: MLLNRQWNTKNRGQ-CPWLTRJNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₄O₂₃
• Molecular Weight: 1101.20 g/mol
• Exact Mass: 1100.54033892 g/mol
• Topological Polar Surface Area (TPSA): 368.00 Ų
• XlogP: 0.70

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	98.77%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.13%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.64%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.76%	97.36%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	90.67%	91.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.63%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.23%	91.07%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.56%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.09%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.97%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	87.69%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	87.33%	94.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.98%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.77%	99.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.28%	95.50%
CHEMBL2581	P07339	Cathepsin D	84.43%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.88%	93.00%
CHEMBL5028	O14672	ADAM10	83.83%	97.50%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.27%	89.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.91%	89.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.21%	91.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.95%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.94%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	81.22%	92.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.85%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.46%	96.77%

Plants that contains it

• Aesculus turbinata

Cross-Links

• PubChem: 162957689
• LOTUS: LTS0109854
• wikiData: Q105166809