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

Details

• Internal ID: 33498869-3207-42ea-b728-c0220f43534f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2R,3R,4R,5R,6R)-6-[[(3R,4R,4aS,6aS,6bR,8aS,9S,10S,12aR,14aS,14bS)-9,10-dihydroxy-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]-5-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(C(C8O)O)(C)C)C)C)C)C)C(=O)O)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]3O[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@@H]([C@H]8O)O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
• InChI: InChI=1S/C48H78O19/c1-20-27(51)29(53)33(57)40(62-20)66-35-30(54)28(52)23(18-49)63-41(35)67-36-32(56)31(55)34(39(60)61)65-42(36)64-26-12-13-45(5)24(46(26,6)19-50)11-14-48(8)25(45)10-9-21-22-17-43(2,3)37(58)38(59)44(22,4)15-16-47(21,48)7/h9,20,22-38,40-42,49-59H,10-19H2,1-8H3,(H,60,61)/t20-,22+,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: NQGDGFITHGCDAO-IXOSWBQDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈O₁₉
• Molecular Weight: 959.10 g/mol
• Exact Mass: 958.51373025 g/mol
• Topological Polar Surface Area (TPSA): 315.00 Ų
• XlogP: 1.20

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	97.75%	97.36%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.66%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.86%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.23%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.73%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.84%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.66%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.61%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.82%	95.89%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	82.98%	97.34%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.62%	91.07%
CHEMBL221	P23219	Cyclooxygenase-1	81.82%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.72%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.44%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.34%	95.50%

Plants that contains it

• Sophora tonkinensis

Cross-Links

• PubChem: 163023053
• LOTUS: LTS0095033
• wikiData: Q105183794