(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-acetyloxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(3-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid

Details

• Internal ID: 68226968-2678-4b56-8cb5-a064f12668e5
• 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,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-acetyloxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(3-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(C(C(C7(C6CC(C(C7OC(=O)C=C(C)C)OC(=O)C)(C)C)CO)O)O)C)C)C)C(=O)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5([C@H]([C@H]([C@@]7([C@H]6CC([C@H]([C@@H]7OC(=O)C=C(C)C)OC(=O)C)(C)C)CO)O)O)C)C)C)C(=O)O)O)O)O)O)O
• InChI: InChI=1S/C49H76O18/c1-21(2)18-29(52)65-40-39(63-23(4)51)44(5,6)19-25-24-12-13-27-46(9)16-15-28(45(7,8)26(46)14-17-47(27,10)48(24,11)37(58)38(59)49(25,40)20-50)64-43-36(33(56)32(55)35(66-43)41(60)61)67-42-34(57)31(54)30(53)22(3)62-42/h12,18,22,25-28,30-40,42-43,50,53-59H,13-17,19-20H2,1-11H3,(H,60,61)/t22-,25-,26-,27+,28-,30-,31+,32-,33-,34+,35-,36+,37-,38+,39-,40-,42-,43+,46-,47+,48-,49-/m0/s1
• InChI Key: NPOLGGWOGACJQL-LTKPIJDJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₇₆O₁₈
• Molecular Weight: 953.10 g/mol
• Exact Mass: 952.50316557 g/mol
• Topological Polar Surface Area (TPSA): 289.00 Ų
• XlogP: 3.80

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.77%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.02%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.40%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.09%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.05%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.33%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	88.86%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.44%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.58%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.54%	89.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.35%	97.36%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.85%	91.07%
CHEMBL5028	O14672	ADAM10	84.62%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.22%	94.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.85%	100.00%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	82.81%	91.65%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.80%	81.11%
CHEMBL4208	P20618	Proteasome component C5	82.54%	90.00%
CHEMBL5957	P21589	5'-nucleotidase	80.16%	97.78%

Plants that contains it

• Eryngium campestre

Cross-Links

• PubChem: 11843848
• LOTUS: LTS0230703
• wikiData: Q105183245