methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate

Details

• Internal ID: 7950c5b2-9861-4e4f-a228-209848fab22b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)OC)O)O)CO)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]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)OC)O)O)CO)O)O)O)O)O
• InChI: InChI=1S/C49H80O17/c1-22-30(52)32(54)36(58)41(61-22)65-38-33(55)31(53)25(21-50)62-42(38)66-39-35(57)34(56)37(40(59)60-10)64-43(39)63-29-14-15-47(7)26(45(29,4)5)13-16-49(9)27(47)12-11-23-24-19-44(2,3)20-28(51)46(24,6)17-18-48(23,49)8/h11,22,24-39,41-43,50-58H,12-21H2,1-10H3/t22-,24-,25+,26-,27+,28+,29-,30-,31-,32+,33-,34-,35-,36+,37-,38+,39+,41-,42-,43+,46+,47-,48+,49+/m0/s1
• InChI Key: NHDKIPQKDJYLTG-XOJVLCFXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₈₀O₁₇
• Molecular Weight: 941.10 g/mol
• Exact Mass: 940.53955108 g/mol
• Topological Polar Surface Area (TPSA): 264.00 Ų
• XlogP: 3.90

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	98.13%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.84%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.43%	97.36%
CHEMBL2581	P07339	Cathepsin D	88.13%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.29%	96.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.15%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.94%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	86.82%	90.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.49%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.03%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.67%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.56%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.55%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.44%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.20%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.40%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.35%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.93%	93.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.15%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	80.96%	92.50%
CHEMBL5028	O14672	ADAM10	80.18%	97.50%

Plants that contains it

• Robinia pseudoacacia

Cross-Links

• PubChem: 101592185
• LOTUS: LTS0067755
• wikiData: Q105179325