[17-Acetyl-8,14,17-trihydroxy-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-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate

Details

• Internal ID: 9ae7d2c5-4301-45b3-80c3-09c5b628a93d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [17-acetyl-8,14,17-trihydroxy-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-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate
• 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)O)C)OC(=O)C9=CC=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)O)C)OC(=O)C9=CC=CC=C9)C)C)C)C)OC)O
• InChI: InChI=1S/C53H78O19/c1-26-44(58)37(63-8)24-43(64-26)72-47-29(4)67-42(23-36(47)57)71-46-28(3)66-41(22-35(46)56)70-45-27(2)65-40(21-34(45)55)68-33-15-16-49(6)32(20-33)14-17-52(61)38(49)25-39(69-48(59)31-12-10-9-11-13-31)50(7)51(60,30(5)54)18-19-53(50,52)62/h9-14,26-29,33-47,55-58,60-62H,15-25H2,1-8H3
• InChI Key: VQDMUGJUTMAICC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₇₈O₁₉
• Molecular Weight: 1019.20 g/mol
• Exact Mass: 1018.51373025 g/mol
• Topological Polar Surface Area (TPSA): 268.00 Ų
• XlogP: 1.90

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	97.28%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.07%	86.33%
CHEMBL2581	P07339	Cathepsin D	94.44%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.93%	91.11%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	92.03%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.42%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.32%	85.14%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.94%	83.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.74%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	88.38%	90.17%
CHEMBL5028	O14672	ADAM10	88.20%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.15%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.42%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.01%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.05%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.35%	97.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.72%	94.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.06%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.13%	97.33%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.31%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.66%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.58%	94.00%
CHEMBL4267	P37173	TGF-beta receptor type II	80.35%	88.18%

Plants that contains it

• Asclepias curassavica

Cross-Links

• PubChem: 162846345
• LOTUS: LTS0124074
• wikiData: Q105291190