[17-acetyl-8,14-dihydroxy-3-[4-hydroxy-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-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] pyridine-3-carboxylate

Details

• Internal ID: cf6c7118-f02b-4712-a90f-aa59840cdcd8
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [17-acetyl-8,14-dihydroxy-3-[4-hydroxy-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-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] pyridine-3-carboxylate
• SMILES (Canonical): CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4C(OC(CC4O)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)C(=O)C)C)OC(=O)C9=CN=CC=C9)C)C)C)C)OC)O
• SMILES (Isomeric): CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4C(OC(CC4O)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)C(=O)C)C)OC(=O)C9=CN=CC=C9)C)C)C)C)OC)O
• InChI: InChI=1S/C52H77NO18/c1-25(54)33-13-16-52(61)50(33,7)39(68-48(59)30-10-9-17-53-24-30)23-38-49(6)14-12-32(18-31(49)11-15-51(38,52)60)67-40-19-34(55)45(27(3)64-40)69-41-20-35(56)46(28(4)65-41)70-42-21-36(57)47(29(5)66-42)71-43-22-37(62-8)44(58)26(2)63-43/h9-11,17,24,26-29,32-47,55-58,60-61H,12-16,18-23H2,1-8H3
• InChI Key: LAGSYIHWUWLKLY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₇₇NO₁₈
• Molecular Weight: 1004.20 g/mol
• Exact Mass: 1003.51406461 g/mol
• Topological Polar Surface Area (TPSA): 261.00 Ų
• XlogP: 1.60

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	98.04%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.59%	86.33%
CHEMBL2581	P07339	Cathepsin D	94.00%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	93.99%	97.79%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.46%	85.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	93.31%	91.07%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.81%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.49%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.62%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.45%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.40%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.39%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	88.86%	97.33%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	88.54%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.08%	92.94%
CHEMBL5028	O14672	ADAM10	87.80%	97.50%
CHEMBL2243	O00519	Anandamide amidohydrolase	87.54%	97.53%
CHEMBL4208	P20618	Proteasome component C5	86.95%	90.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.35%	95.93%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.29%	83.00%
CHEMBL1951	P21397	Monoamine oxidase A	83.61%	91.49%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	83.05%	96.39%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.61%	97.09%
CHEMBL255	P29275	Adenosine A2b receptor	81.41%	98.59%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.46%	92.62%
CHEMBL2535	P11166	Glucose transporter	80.38%	98.75%

Plants that contains it

• Asclepias incarnata

Cross-Links

• PubChem: 162979254
• LOTUS: LTS0095052
• wikiData: Q105148639