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

Details

• Internal ID: d56e9eae-271f-435e-a765-8a772a6964d0
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [17-acetyl-8,14,17-trihydroxy-3-[4-hydroxy-5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate
• SMILES (Canonical): CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4O)OC5CCC6(C(C5)CCC7(C6CC(C8(C7(CCC8(C(=O)C)O)O)C)OC(=O)C9=CC=CC=C9)O)C)C)C)C)OC)O
• SMILES (Isomeric): CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4O)OC5CCC6(C(C5)CCC7(C6CC(C8(C7(CCC8(C(=O)C)O)O)C)OC(=O)C9=CC=CC=C9)O)C)C)C)C)OC)O
• InChI: InChI=1S/C55H84O19/c1-28-46(58)37(63-8)24-43(66-28)73-48-31(4)69-45(26-39(48)65-10)74-49-30(3)68-44(25-38(49)64-9)72-47-29(2)67-42(23-36(47)57)70-35-17-18-51(6)34(22-35)16-19-54(61)40(51)27-41(71-50(59)33-14-12-11-13-15-33)52(7)53(60,32(5)56)20-21-55(52,54)62/h11-15,28-31,34-49,57-58,60-62H,16-27H2,1-10H3
• InChI Key: BQVWGGMOZAMLJJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₈₄O₁₉
• Molecular Weight: 1049.20 g/mol
• Exact Mass: 1048.56068045 g/mol
• Topological Polar Surface Area (TPSA): 246.00 Ų
• XlogP: 3.50

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	96.52%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.27%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.80%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.14%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.73%	99.23%
CHEMBL5028	O14672	ADAM10	88.30%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.21%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.20%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	87.64%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.59%	89.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.55%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.39%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.77%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.75%	91.07%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.38%	94.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.96%	94.08%
CHEMBL1951	P21397	Monoamine oxidase A	83.59%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.25%	95.89%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	83.17%	91.65%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.80%	83.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.80%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.34%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.33%	100.00%

Plants that contains it

• Asclepias curassavica

Cross-Links

• PubChem: 163043946
• LOTUS: LTS0163851
• wikiData: Q104944600