(2S,3S,4R,5R,6R)-6-[[(3S,4S,4aS,6aR,6bS,8aR,9R,12aR,14aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

Details

• Internal ID: 942ca6b3-d98d-4d78-8327-d174b073eed5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4R,5R,6R)-6-[[(3S,4S,4aS,6aR,6bS,8aR,9R,12aR,14aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3C(=O)O)OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)O)O)CO)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3C(=O)O)O[C@H]4CC[C@]5([C@@H]([C@@]4(C)CO)CC[C@@]6([C@H]5CC=C7[C@]6(CC[C@@]8([C@@H]7CC(C[C@H]8O)(C)C)C)C)C)C)O)O)CO)O)O)O)O)O
• InChI: InChI=1S/C48H78O18/c1-21-29(52)31(54)34(57)40(61-21)65-37-32(55)30(53)24(19-49)62-42(37)64-36-33(56)35(58)41(66-38(36)39(59)60)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23+,24+,25-,26-,27+,28-,29-,30+,31+,32-,33+,34+,35+,36-,37+,38-,40-,41+,42-,44+,45-,46+,47+,48+/m0/s1
• InChI Key: RFAWQHFQFXXRQB-BPWUQYNXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈O₁₈
• Molecular Weight: 943.10 g/mol
• Exact Mass: 942.51881563 g/mol
• Topological Polar Surface Area (TPSA): 295.00 Ų
• XlogP: 1.80

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
CHEMBL3714130	P46095	G-protein coupled receptor 6	97.73%	97.36%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.08%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.19%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.38%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.28%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.88%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.00%	93.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.71%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.46%	97.09%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.30%	97.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.69%	99.17%
CHEMBL2581	P07339	Cathepsin D	84.55%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.17%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.03%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	82.89%	90.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.21%	91.07%
CHEMBL5028	O14672	ADAM10	81.99%	97.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.68%	96.61%
CHEMBL5255	O00206	Toll-like receptor 4	80.04%	92.50%

Plants that contains it

• Oxytropis glabra

Cross-Links

• PubChem: 162948106
• LOTUS: LTS0132693
• wikiData: Q105235258