(2S,3R,4R,6R)-6-[(2S,3R,4S,5R,6S)-6-carboxy-4,5-dihydroxy-2-[[(1R,2R,5S,6R,9R,10S,11S,14R,15R,19R,21R)-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]oxan-3-yl]oxy-3,4-dihydroxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid

Details

• Internal ID: 9abf1ff9-331c-47a3-a083-7d22963ae70a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4R,6R)-6-[(2S,3R,4S,5R,6S)-6-carboxy-4,5-dihydroxy-2-[[(1R,2R,5S,6R,9R,10S,11S,14R,15R,19R,21R)-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]oxan-3-yl]oxy-3,4-dihydroxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2(CC(C(C(O2)C(=O)O)O)O)OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC9(CC8OC9=O)C)C)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@]2(C[C@H]([C@H]([C@H](O2)C(=O)O)O)O)O[C@@H]3[C@H]([C@H]([C@H](O[C@@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@@H]7C[C@@]9(C[C@H]8OC9=O)C)C)C)C)C)C(=O)O)O)O)O)O)O
• InChI: InChI=1S/C48H72O20/c1-20-28(51)30(53)33(56)39(62-20)68-48(17-23(50)29(52)35(66-48)38(59)60)67-36-32(55)31(54)34(37(57)58)65-40(36)63-26-11-12-44(4)24(45(26,5)19-49)10-13-47(7)25(44)9-8-21-22-16-42(2)18-27(64-41(42)61)43(22,3)14-15-46(21,47)6/h8,20,22-36,39-40,49-56H,9-19H2,1-7H3,(H,57,58)(H,59,60)/t20-,22-,23-,24-,25-,26+,27-,28+,29-,30+,31-,32+,33-,34+,35+,36-,39-,40+,42-,43-,44+,45-,46-,47-,48+/m1/s1
• InChI Key: LETKHXJYAHBXPX-BTXNSZRYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₂O₂₀
• Molecular Weight: 969.10 g/mol
• Exact Mass: 968.46169468 g/mol
• Topological Polar Surface Area (TPSA): 318.00 Ų
• XlogP: 2.10

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	94.05%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.55%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.30%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.00%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.27%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.02%	93.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.60%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.40%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	88.93%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.62%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.13%	91.07%
CHEMBL1937	Q92769	Histone deacetylase 2	86.26%	94.75%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.10%	97.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.43%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.41%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.10%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	82.76%	91.19%
CHEMBL4302	P08183	P-glycoprotein 1	82.41%	92.98%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.76%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	80.12%	94.73%

Plants that contains it

• Albizia lebbeck
• Albizia myriophylla

Cross-Links

• PubChem: 637027
• LOTUS: LTS0266362
• wikiData: Q105150782