(4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Details

• Internal ID: b27c04d5-31f7-45bd-b0f7-71025c4331e2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(CO)CO)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)C)C)C(=O)O)C
• SMILES (Isomeric): C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H](C3(CO)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7C([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)C
• InChI: InChI=1S/C42H68O17/c1-37(2)10-11-42(36(54)55)20(12-37)19-6-7-24-38(3)13-21(46)33(41(17-44,18-45)25(38)8-9-39(24,4)40(19,5)14-26(42)47)59-35-32(53)30(51)28(49)23(58-35)16-56-34-31(52)29(50)27(48)22(15-43)57-34/h6,20-35,43-53H,7-18H2,1-5H3,(H,54,55)/t20-,21-,22+,23+,24+,25+,26+,27+,28+,29-,30-,31?,32+,33-,34+,35-,38+,39+,40+,42+/m0/s1
• InChI Key: NVFXXKZKCWJLMJ-ZOHAFDIJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₈O₁₇
• Molecular Weight: 845.00 g/mol
• Exact Mass: 844.44565070 g/mol
• Topological Polar Surface Area (TPSA): 297.00 Ų
• XlogP: -0.30

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	98.00%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.94%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.29%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.64%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.31%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.59%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.20%	97.36%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.18%	96.21%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.01%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.80%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	85.14%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.99%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	84.81%	92.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.57%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.33%	100.00%
CHEMBL5028	O14672	ADAM10	83.26%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.74%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.28%	94.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.25%	96.95%

Plants that contains it

• Platycodon grandiflorus

Cross-Links

• PubChem: 163186779
• LOTUS: LTS0223238
• wikiData: Q105186221