[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-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-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate

Details

• Internal ID: beba6aa1-4cf8-4e2e-8bcb-06958cc71d5b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-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-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate
• SMILES (Canonical): CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)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): C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4O)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@@](CC[C@@]8([C@@]7(CC=C6C5)O)O)(C(=O)C)O)C)OC(=O)C9=CC=CC=C9)C)C)C)C)OC)O
• InChI: InChI=1S/C55H82O19/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/h11-16,28-31,35-49,57-58,60-62H,17-27H2,1-10H3/t28-,29-,30-,31-,35+,36+,37-,38+,39-,40-,41-,42+,43+,44+,45+,46-,47-,48-,49-,51+,52-,53-,54+,55-/m1/s1
• InChI Key: QZUYNWNKCRNRLD-DVUDMZGASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₈₂O₁₉
• Molecular Weight: 1047.20 g/mol
• Exact Mass: 1046.54503038 g/mol
• Topological Polar Surface Area (TPSA): 246.00 Ų
• XlogP: 3.00

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	97.39%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.92%	86.33%
CHEMBL2581	P07339	Cathepsin D	94.50%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.93%	91.11%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	91.55%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.75%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.56%	85.14%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.94%	83.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.09%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.02%	100.00%
CHEMBL5028	O14672	ADAM10	88.20%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.15%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	87.89%	90.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.42%	97.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.05%	95.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.88%	94.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.35%	97.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.80%	94.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.06%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.38%	97.33%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.31%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.95%	94.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.66%	100.00%
CHEMBL4267	P37173	TGF-beta receptor type II	80.35%	88.18%

Plants that contains it

• Asclepias curassavica

Cross-Links

• PubChem: 163007341
• LOTUS: LTS0196297
• wikiData: Q105232391