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

Details

• Internal ID: 3f2d40f2-76d0-4e9b-85dc-72049725f791
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4aR,6aR,6bS,8aR,11S,12aS,14aR,14bR)-8a-carboxy-2-hydroxy-4,4,6a,6b,11,14b-hexamethyl-11-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1(C2CCC3(C(C2(CC(C1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(CO5)O)O)O)O)C)CC=C6C3(CCC7(C6CC(CC7)(C)COC8C(C(C(C(O8)CO)O)O)O)C(=O)O)C)C)C
• SMILES (Isomeric): C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
• InChI: InChI=1S/C47H74O20/c1-42(2)25-9-10-46(6)26(44(25,4)16-22(49)36(42)67-40-35(31(55)30(54)34(65-40)37(58)59)66-38-32(56)27(51)23(50)18-62-38)8-7-20-21-15-43(3,11-13-47(21,41(60)61)14-12-45(20,46)5)19-63-39-33(57)29(53)28(52)24(17-48)64-39/h7,21-36,38-40,48-57H,8-19H2,1-6H3,(H,58,59)(H,60,61)/t21-,22-,23-,24+,25-,26+,27-,28+,29-,30-,31-,32+,33+,34-,35+,36-,38-,39+,40-,43-,44-,45+,46+,47-/m0/s1
• InChI Key: QDOFAPBFPIJASR-IIZBISTBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₄O₂₀
• Molecular Weight: 959.10 g/mol
• Exact Mass: 958.47734475 g/mol
• Topological Polar Surface Area (TPSA): 332.00 Ų
• XlogP: 0.50

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	98.84%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.14%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.46%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.08%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.33%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.96%	97.36%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.69%	95.50%
CHEMBL2581	P07339	Cathepsin D	85.89%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.62%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.51%	86.33%
CHEMBL5028	O14672	ADAM10	84.50%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.65%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.54%	94.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.43%	91.24%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.30%	91.07%
CHEMBL5255	O00206	Toll-like receptor 4	83.06%	92.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.61%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.98%	93.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.65%	96.77%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.27%	96.21%

Plants that contains it

• Medicago arabica

Cross-Links

• PubChem: 163008044
• LOTUS: LTS0081048
• wikiData: Q105218899