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

Details

• Internal ID: 2f6b815d-e637-4ad3-a7e3-e756025e8d02
• 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)-7,8,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC=C(C)C(=O)OC1C(C(CC2C1(C(C(C3(C2=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)O)CO)(C)C)O
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O)CO)(C)C)O
• InChI: InChI=1S/C53H84O22/c1-11-21(2)44(68)75-42-41(65)48(4,5)18-24-23-12-13-27-50(8)16-15-28(49(6,7)26(50)14-17-51(27,9)52(23,10)39(63)40(64)53(24,42)20-55)71-47-37(73-46-34(61)32(59)30(57)25(19-54)70-46)35(62)36(38(74-47)43(66)67)72-45-33(60)31(58)29(56)22(3)69-45/h11-12,22,24-42,45-47,54-65H,13-20H2,1-10H3,(H,66,67)/b21-11-/t22-,24-,25+,26-,27+,28-,29-,30+,31+,32-,33+,34+,35-,36-,37+,38-,39-,40+,41-,42-,45-,46-,47+,50-,51+,52-,53-/m0/s1
• InChI Key: QLBWJUVLPJWJIA-FBQQWDKDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₄O₂₂
• Molecular Weight: 1073.20 g/mol
• Exact Mass: 1072.54542430 g/mol
• Topological Polar Surface Area (TPSA): 362.00 Ų
• XlogP: 0.80

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	98.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.30%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.93%	90.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.41%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.36%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.34%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.93%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.10%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.37%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.64%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.14%	99.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.99%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.84%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.34%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.06%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.91%	100.00%

Plants that contains it

• Eryngium campestre

Cross-Links

• PubChem: 101767306
• LOTUS: LTS0130019
• wikiData: Q105223479