[17-acetyl-8,14-dihydroxy-3-[4-methoxy-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-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate

Details

• Internal ID: b9745569-9e65-4460-861c-cc6b8a366145
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [17-acetyl-8,14-dihydroxy-3-[4-methoxy-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-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate
• SMILES (Canonical): CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(CCC5(C4(CC=C3C2)O)O)C(=O)C)C)OC(=O)C=CC6=CC=CC=C6)C)OC)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC)OC
• SMILES (Isomeric): CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(CCC5(C4(CC=C3C2)O)O)C(=O)C)C)OC(=O)C=CC6=CC=CC=C6)C)OC)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC)OC
• InChI: InChI=1S/C57H84O20/c1-29(59)36-19-22-57(65)55(36,6)42(74-43(60)16-15-33-13-11-10-12-14-33)27-41-54(5)20-18-35(23-34(54)17-21-56(41,57)64)72-44-24-37(66-7)50(30(2)69-44)75-45-25-38(67-8)51(31(3)70-45)76-46-26-39(68-9)52(32(4)71-46)77-53-49(63)48(62)47(61)40(28-58)73-53/h10-17,30-32,35-42,44-53,58,61-65H,18-28H2,1-9H3
• InChI Key: PRBGNEILGRVDCR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₈₄O₂₀
• Molecular Weight: 1089.30 g/mol
• Exact Mass: 1088.55559506 g/mol
• Topological Polar Surface Area (TPSA): 266.00 Ų
• XlogP: 2.70

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	99.28%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.98%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.65%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.33%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.35%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.01%	89.00%
CHEMBL2581	P07339	Cathepsin D	93.72%	98.95%
CHEMBL5028	O14672	ADAM10	91.72%	97.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.75%	94.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.84%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.90%	97.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.75%	94.08%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.93%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.27%	95.93%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.55%	94.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.70%	85.14%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.00%	97.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.97%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.72%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.61%	95.89%

Plants that contains it

• Asclepias syriaca

Cross-Links

• PubChem: 74429690
• LOTUS: LTS0187285
• wikiData: Q105213597