(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 25161943-f05d-454c-8627-65bb93fd5f8f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1(C(CCC(O1)(C)C2C(CC3(C2(CCC45C3CC(C6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)O)O)C
• SMILES (Isomeric): C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@@H](C(O6)(C)C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O
• InChI: InChI=1S/C46H76O18/c1-40(2)27(62-39-34(29(53)22(50)18-59-39)63-37-32(56)28(52)21(49)17-58-37)9-11-46-19-45(46)13-12-42(5)35(44(7)10-8-26(51)41(3,4)64-44)20(48)15-43(42,6)25(45)14-23(36(40)46)60-38-33(57)31(55)30(54)24(16-47)61-38/h20-39,47-57H,8-19H2,1-7H3/t20-,21-,22+,23-,24+,25-,26-,27-,28-,29-,30+,31-,32+,33+,34+,35-,36-,37-,38+,39-,42+,43-,44+,45-,46+/m0/s1
• InChI Key: UHVBRCIVSWGHOZ-PJRJQLEYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₆O₁₈
• Molecular Weight: 917.10 g/mol
• Exact Mass: 916.50316557 g/mol
• Topological Polar Surface Area (TPSA): 287.00 Ų
• XlogP: -0.30

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	98.06%	91.11%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	95.50%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.06%	97.09%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	94.88%	83.57%
CHEMBL226	P30542	Adenosine A1 receptor	94.81%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.51%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.86%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.63%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.66%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.23%	92.94%
CHEMBL3589	P55263	Adenosine kinase	84.81%	98.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.75%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.75%	95.89%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	84.65%	90.24%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.55%	91.24%
CHEMBL220	P22303	Acetylcholinesterase	84.19%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.48%	95.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.93%	96.21%
CHEMBL1937	Q92769	Histone deacetylase 2	81.94%	94.75%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.85%	92.88%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.44%	100.00%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	80.03%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.00%	97.14%

Plants that contains it

• Astragalus aureus
• Astragalus icmadophilus

Cross-Links

• PubChem: 101514270
• LOTUS: LTS0239984
• wikiData: Q105273106