(1S,4aR,6aR,6aR,6bR,8aR,10R,11R,12aR,14aR,14bR)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid

Details

• Internal ID: 3c45dbc6-c19a-4e39-bba7-1d9bf13af0ca
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (1S,4aR,6aR,6aR,6bR,8aR,10R,11R,12aR,14aR,14bR)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• SMILES (Canonical): CC1C2C3CCC4C(C3(CCC2(CC=C1C)C(=O)O)C)(CCC5C4(CC(C(C5(C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C
• SMILES (Isomeric): C[C@H]1[C@@H]2[C@H]3CC[C@H]4[C@]([C@@]3(CC[C@]2(CC=C1C)C(=O)O)C)(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)CO)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)C)C
• InChI: InChI=1S/C42H68O14/c1-19-10-13-42(37(51)52)15-14-40(6)21(27(42)20(19)2)8-9-26-39(5)16-22(45)34(38(3,4)25(39)11-12-41(26,40)7)56-36-33(31(49)29(47)24(18-44)54-36)55-35-32(50)30(48)28(46)23(17-43)53-35/h10,20-36,43-50H,8-9,11-18H2,1-7H3,(H,51,52)/t20-,21-,22-,23-,24-,25+,26-,27-,28+,29-,30+,31+,32-,33-,34+,35+,36+,39+,40-,41-,42+/m1/s1
• InChI Key: XIQRJXIDOIFFHI-YQJJSPJSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₈O₁₄
• Molecular Weight: 797.00 g/mol
• Exact Mass: 796.46090684 g/mol
• Topological Polar Surface Area (TPSA): 236.00 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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.48%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.17%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.02%	86.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.54%	91.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.26%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.22%	95.56%
CHEMBL220	P22303	Acetylcholinesterase	89.74%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.36%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.74%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.59%	97.25%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	86.55%	91.83%
CHEMBL2581	P07339	Cathepsin D	86.28%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.74%	96.61%
CHEMBL5255	O00206	Toll-like receptor 4	84.11%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.93%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.47%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.13%	94.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.98%	95.89%
CHEMBL5028	O14672	ADAM10	81.73%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.73%	94.45%

Plants that contains it

• Careya arborea

Cross-Links

• PubChem: 154496176
• LOTUS: LTS0134234
• wikiData: Q105328684