(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,6aR,6bS,14R,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: dd170cd9-b627-485e-9d7e-99d3f03aa4d1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,6aR,6bS,14R,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(C=C5C4(CC(C6(C5CC(CC6)(C)C)CO)O)C)OC)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3[C@@H](C=C5[C@]4(CC(C6(C5CC(CC6)(C)C)CO)O)C)OC)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
• InChI: InChI=1S/C43H72O14/c1-21-29(48)34(57-36-32(51)31(50)30(49)25(18-44)55-36)33(52)37(54-21)56-28-10-11-39(4)26(40(28,5)19-45)9-12-41(6)35(39)24(53-8)15-22-23-16-38(2,3)13-14-43(23,20-46)27(47)17-42(22,41)7/h15,21,23-37,44-52H,9-14,16-20H2,1-8H3/t21-,23?,24-,25-,26?,27?,28+,29+,30-,31+,32-,33-,34+,35?,36+,37+,39+,40+,41-,42-,43?/m1/s1
• InChI Key: GLQYFMRUYWFXGT-NTWJEXTNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₇₂O₁₄
• Molecular Weight: 813.00 g/mol
• Exact Mass: 812.49220697 g/mol
• Topological Polar Surface Area (TPSA): 228.00 Ų
• XlogP: 2.50

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	97.01%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.87%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.74%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.09%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.90%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.61%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.68%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.09%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.38%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	84.54%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.00%	100.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.35%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.83%	95.56%
CHEMBL2243	O00519	Anandamide amidohydrolase	82.52%	97.53%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.80%	92.78%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.42%	100.00%

Plants that contains it

• Bupleurum scorzonerifolium

Cross-Links

• PubChem: 6324858
• LOTUS: LTS0070677
• wikiData: Q105181574