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

Details

• Internal ID: 3a07acc8-02c5-45f6-9175-be596e3f964c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)O)O)C)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(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]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O
• InChI: InChI=1S/C47H76O17/c1-42(2)17-22-21-9-10-26-45(6)13-12-28(43(3,4)25(45)11-14-47(26,8)46(21,7)16-15-44(22,5)27(50)18-42)61-41-37(33(55)32(54)35(62-41)38(57)58)64-40-36(31(53)30(52)24(19-48)60-40)63-39-34(56)29(51)23(49)20-59-39/h9,22-37,39-41,48-56H,10-20H2,1-8H3,(H,57,58)/t22-,23+,24+,25-,26+,27+,28-,29-,30-,31-,32-,33-,34+,35-,36+,37+,39-,40-,41+,44+,45-,46+,47+/m0/s1
• InChI Key: FIFSQWVJNDAAIM-VYWOHEEJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₆O₁₇
• Molecular Weight: 913.10 g/mol
• Exact Mass: 912.50825095 g/mol
• Topological Polar Surface Area (TPSA): 275.00 Ų
• XlogP: 3.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.98%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.29%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.23%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.74%	97.36%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.74%	93.00%
CHEMBL2581	P07339	Cathepsin D	90.18%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.37%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.61%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.05%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.68%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	84.44%	92.50%
CHEMBL5028	O14672	ADAM10	83.68%	97.50%
CHEMBL221	P23219	Cyclooxygenase-1	83.41%	90.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.87%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.46%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.30%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.11%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.99%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.92%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.41%	99.17%

Plants that contains it

• Abrus precatorius
• Crotalaria albida

Cross-Links

• PubChem: 102120184
• LOTUS: LTS0276334
• wikiData: Q104995690