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

Details

• Internal ID: b7ab4a46-dcda-4c56-88ed-18dbc1713512
• 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,8S,8aR,9S,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-9-[(E)-2-methylbut-2-enoyl]oxy-8a-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC=C(C)C(=O)OC1CC(CC2C1(C(CC3(C2=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C)O)COC7C(C(C(C(O7)C)O)O)O)(C)C
• SMILES (Isomeric): C/C=C(\C)/C(=O)O[C@H]1CC(C[C@@H]2[C@]1([C@H](C[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)O)O)C)C)C)O)CO[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)(C)C
• InChI: InChI=1S/C47H74O15/c1-11-22(2)39(57)60-30-20-42(4,5)18-25-24-12-13-27-44(8)16-15-29(61-41-36(54)33(51)34(52)37(62-41)38(55)56)43(6,7)26(44)14-17-45(27,9)46(24,10)19-28(48)47(25,30)21-58-40-35(53)32(50)31(49)23(3)59-40/h11-12,23,25-37,40-41,48-54H,13-21H2,1-10H3,(H,55,56)/b22-11+/t23-,25-,26-,27+,28-,29-,30-,31-,32+,33-,34-,35+,36+,37-,40+,41+,44-,45+,46+,47-/m0/s1
• InChI Key: IBHGIGJKGXLIJQ-AYDKEFHUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₄O₁₅
• Molecular Weight: 879.10 g/mol
• Exact Mass: 878.50277165 g/mol
• Topological Polar Surface Area (TPSA): 242.00 Ų
• XlogP: 4.60

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	97.24%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	96.42%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.19%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.62%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.12%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.23%	93.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.86%	89.00%
CHEMBL5028	O14672	ADAM10	85.62%	97.50%
CHEMBL2581	P07339	Cathepsin D	85.06%	98.95%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	84.83%	89.44%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.74%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.98%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.94%	97.36%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.37%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.14%	97.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.62%	91.07%

Plants that contains it

• Gymnema sylvestre

Cross-Links

• PubChem: 10819471
• LOTUS: LTS0209280
• wikiData: Q105036509