[17-acetyl-8,14-dihydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate

Details

• Internal ID: d69f5488-388f-4e55-85ea-bdab158aaf52
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [17-acetyl-8,14-dihydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1CC2C3(CCC(CC3=CCC2(C4(C1(C(CC4)C(=O)C)C)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC)OC)O)OC)C
• SMILES (Isomeric): CC=C(C)C(=O)OC1CC2C3(CCC(CC3=CCC2(C4(C1(C(CC4)C(=O)C)C)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC)OC)O)OC)C
• InChI: InChI=1S/C59H94O23/c1-13-27(2)54(66)78-42-25-41-56(8)17-15-34(20-33(56)14-18-58(41,67)59(68)19-16-35(28(3)61)57(42,59)9)76-44-22-37(69-10)51(30(5)73-44)80-43-21-36(62)50(29(4)72-43)79-45-23-38(70-11)52(31(6)74-45)81-46-24-39(71-12)53(32(7)75-46)82-55-49(65)48(64)47(63)40(26-60)77-55/h13-14,29-32,34-53,55,60,62-65,67-68H,15-26H2,1-12H3
• InChI Key: SFWDBOQPWSDGCG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₄O₂₃
• Molecular Weight: 1171.40 g/mol
• Exact Mass: 1170.61858924 g/mol
• Topological Polar Surface Area (TPSA): 305.00 Ų
• XlogP: 1.70

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	98.92%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.57%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.54%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.18%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.25%	92.94%
CHEMBL2581	P07339	Cathepsin D	90.69%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	89.34%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.00%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.84%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.17%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.70%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.86%	94.00%
CHEMBL5028	O14672	ADAM10	84.45%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.29%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.88%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	83.25%	92.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.07%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.79%	95.50%
CHEMBL1937	Q92769	Histone deacetylase 2	82.71%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.16%	97.25%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.53%	92.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.43%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.25%	94.33%

Plants that contains it

• Asclepias syriaca

Cross-Links

• PubChem: 74429823
• LOTUS: LTS0099104
• wikiData: Q105252098