(3S,4S,4aR,6aR,6aR,6bR,8aS,12aR,14aR,14bR)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-4,8a-dicarboxylic acid

Details

• Internal ID: abeb2c6b-a7e0-4fa1-a911-be714c3105b7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (3S,4S,4aR,6aR,6aR,6bR,8aS,12aR,14aR,14bR)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-4,8a-dicarboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(C2C1)CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)C)C)C)C(=O)O)C
• SMILES (Isomeric): C[C@@]12CC[C@]3(CCC(C[C@@H]3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)C)C)(C)C)C(=O)O
• InChI: InChI=1S/C48H78O20/c1-43(2)13-15-48(42(61)62)16-14-45(4)21(22(48)17-43)7-8-26-44(3)11-10-28(47(6,41(59)60)27(44)9-12-46(26,45)5)67-40-36(58)37(31(53)24(19-50)65-40)68-39-35(57)33(55)30(52)25(66-39)20-63-38-34(56)32(54)29(51)23(18-49)64-38/h21-40,49-58H,7-20H2,1-6H3,(H,59,60)(H,61,62)/t21-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31-,32+,33+,34-,35-,36-,37+,38-,39+,40+,44-,45-,46-,47+,48+/m1/s1
• InChI Key: QFFJPXLWNYOSBP-MEOPXKCPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈O₂₀
• Molecular Weight: 975.10 g/mol
• Exact Mass: 974.50864487 g/mol
• Topological Polar Surface Area (TPSA): 332.00 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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.00%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.03%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.46%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.45%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.93%	96.61%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	90.54%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.32%	86.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.63%	96.38%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.13%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	87.11%	92.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.73%	95.17%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.33%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.20%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	84.92%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	84.66%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.81%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.70%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.88%	92.62%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.81%	94.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.54%	100.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.42%	86.92%
CHEMBL340	P08684	Cytochrome P450 3A4	80.13%	91.19%
CHEMBL5028	O14672	ADAM10	80.03%	97.50%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	80.02%	97.86%

Plants that contains it

• Medicago sativa

Cross-Links

• PubChem: 162898109
• LOTUS: LTS0079513
• wikiData: Q105219516