[17-Acetyl-8,14,17-trihydroxy-3-[5-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] acetate

Details

• Internal ID: 7d3b4d2f-09ad-4613-b511-0a5319858ade
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [17-acetyl-8,14,17-trihydroxy-3-[5-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] acetate
• SMILES (Canonical): CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4C(OC(CC4OC)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)(C(=O)C)O)C)OC(=O)C)C)C)C)C)OC)O
• SMILES (Isomeric): CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4C(OC(CC4OC)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)(C(=O)C)O)C)OC(=O)C)C)C)C)C)OC)O
• InChI: InChI=1S/C49H78O19/c1-23-41(54)33(58-9)20-40(60-23)67-43-25(3)61-37(18-31(43)52)66-42-24(2)62-38(19-32(42)53)68-44-26(4)63-39(21-34(44)59-10)65-30-12-13-45(7)29(17-30)11-14-48(56)35(45)22-36(64-28(6)51)46(8)47(55,27(5)50)15-16-49(46,48)57/h11,23-26,30-44,52-57H,12-22H2,1-10H3
• InChI Key: IZYATYKUGVDXMI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₇₈O₁₉
• Molecular Weight: 971.10 g/mol
• Exact Mass: 970.51373025 g/mol
• Topological Polar Surface Area (TPSA): 257.00 Ų
• XlogP: 0.80

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	98.71%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.24%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.01%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.86%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.92%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.17%	92.94%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.50%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.91%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.47%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.88%	94.00%
CHEMBL2581	P07339	Cathepsin D	86.51%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.49%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.89%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.42%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	83.27%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.88%	92.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.54%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.42%	95.89%
CHEMBL5028	O14672	ADAM10	81.80%	97.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.21%	89.50%
CHEMBL255	P29275	Adenosine A2b receptor	80.73%	98.59%

Plants that contains it

• Asclepias incarnata

Cross-Links

• PubChem: 163091878
• LOTUS: LTS0235440
• wikiData: Q105123592