CID 24720993

Details

• Internal ID: 32052a9e-8d57-4fa4-854a-eba78f8065e2
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C
• SMILES (Isomeric): C[C@]12CC[C@@]34C[C@@]35CCC(C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(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
• InChI: InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24?,25-,26-,27+,28-,29+,30+,31-,32-,33-,34+,37+,38-,39+,40-,41+/m0/s1
• InChI Key: QMNWISYXSJWHRY-BTUAQNSKSA-N
• Popularity: 666 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₈O₁₄
• Molecular Weight: 785.00 g/mol
• Exact Mass: 784.46090684 g/mol
• Topological Polar Surface Area (TPSA): 228.00 Ų
• XlogP: 1.30

Synonyms

• Astragaloside A
• 84687-43-4
• Cyclosiversioside F
• MFCD16036240
• C41-H68-O14
• 83207-58-3
• beta-D-Glucopyranoside, (3beta,6alpha,16beta,20R,24S)-20,24-epoxy-16,25-dihydroxy-3-(beta-D-xylopyranosyloxy)-9,19-cyclolanostan-6-yl
• Q-100847
• Q-100854

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%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.31%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.82%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.60%	96.61%
CHEMBL220	P22303	Acetylcholinesterase	93.35%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	93.02%	95.93%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	92.92%	83.57%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.94%	96.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.67%	96.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.25%	96.95%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	90.16%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.96%	94.45%
CHEMBL259	P32245	Melanocortin receptor 4	89.62%	95.38%
CHEMBL1977	P11473	Vitamin D receptor	89.15%	99.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.71%	86.33%
CHEMBL3589	P55263	Adenosine kinase	86.39%	98.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.80%	95.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.77%	92.88%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.46%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.46%	92.94%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.25%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.76%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	83.56%	97.79%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.87%	92.62%
CHEMBL204	P00734	Thrombin	82.81%	96.01%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.34%	89.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.25%	95.58%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.05%	97.14%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.82%	82.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.74%	92.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.38%	100.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.38%	97.33%
CHEMBL1871	P10275	Androgen Receptor	80.32%	96.43%
CHEMBL237	P41145	Kappa opioid receptor	80.22%	98.10%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.15%	91.24%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.09%	85.14%

Plants that contains it

• Astragalus mongholicus
• Hedysarum polybotrys

Cross-Links

• PubChem: 24720993
• NPASS: NPC117820