Auriculoside A

Details

• Internal ID: 1fa437c4-7ac2-4368-a088-996bd0b56b37
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]peroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
• InChI: InChI=1S/C62H100O24/c1-29(2)30(3)21-46(65)81-45-27-44-58(9)17-15-36(22-37(58)16-18-61(44,70)62(71)20-19-60(69,35(8)64)59(45,62)10)38-23-39(72-11)53(31(4)76-38)82-48-25-42(75-14)56(34(7)78-48)86-85-49-26-41(74-13)54(32(5)79-49)83-47-24-40(73-12)55(33(6)77-47)84-57-52(68)51(67)50(66)43(28-63)80-57/h16,21,29,31-34,36,38-45,47-57,63,66-71H,15,17-20,22-28H2,1-14H3/b30-21+/t31-,32-,33+,34-,36+,38-,39+,40-,41+,42-,43-,44-,45-,47+,48+,49+,50-,51+,52-,53-,54-,55+,56-,57+,58+,59-,60-,61+,62-/m1/s1
• InChI Key: ASVXJSYLIPANLR-JSCMWTTQSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₁₀₀O₂₄
• Molecular Weight: 1229.40 g/mol
• Exact Mass: 1228.66045405 g/mol
• Topological Polar Surface Area (TPSA): 314.00 Ų
• XlogP: 3.00

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.82%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.03%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.98%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.37%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.27%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.20%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.87%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.41%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.84%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.96%	97.25%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.69%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.45%	89.00%
CHEMBL2581	P07339	Cathepsin D	88.30%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.99%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.14%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.73%	91.07%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.64%	92.62%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.57%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	84.55%	92.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.15%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.16%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.13%	96.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.92%	95.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.05%	100.00%
CHEMBL5028	O14672	ADAM10	81.51%	97.50%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.89%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.67%	100.00%

Plants that contains it

• Cynanchum auriculatum

Cross-Links

• PubChem: 101049042
• LOTUS: LTS0208671
• wikiData: Q104918136