[17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-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] 3-phenylprop-2-enoate

Details

• Internal ID: 043a4a8a-e9ab-41c7-83d8-acb83fe0b6e6
• 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-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-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] 3-phenylprop-2-enoate
• SMILES (Canonical): CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3O)OC4C(OC(CC4O)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)C(=O)C)C)OC(=O)C=CC9=CC=CC=C9)C)C)C)C)OC)O
• SMILES (Isomeric): CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3O)OC4C(OC(CC4O)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)C(=O)C)C)OC(=O)C=CC9=CC=CC=C9)C)C)C)C)OC)O
• InChI: InChI=1S/C56H82O18/c1-29(57)37-19-22-56(63)54(37,7)43(71-44(60)16-15-34-13-11-10-12-14-34)28-42-53(6)20-18-36(23-35(53)17-21-55(42,56)62)70-45-24-38(58)50(31(3)67-45)72-46-25-39(59)51(32(4)68-46)73-48-27-41(65-9)52(33(5)69-48)74-47-26-40(64-8)49(61)30(2)66-47/h10-17,30-33,36-43,45-52,58-59,61-63H,18-28H2,1-9H3
• InChI Key: AZTNOIOYXCDCTQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₈₂O₁₈
• Molecular Weight: 1043.20 g/mol
• Exact Mass: 1042.55011576 g/mol
• Topological Polar Surface Area (TPSA): 237.00 Ų
• XlogP: 3.70

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	99.00%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.78%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.23%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.87%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.25%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.27%	96.00%
CHEMBL5028	O14672	ADAM10	92.18%	97.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.68%	95.50%
CHEMBL2581	P07339	Cathepsin D	91.67%	98.95%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	91.12%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.85%	94.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.88%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.76%	85.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.32%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.45%	97.09%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.99%	83.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.72%	99.23%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.22%	97.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.93%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.39%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.92%	97.14%
CHEMBL221	P23219	Cyclooxygenase-1	81.79%	90.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.03%	95.89%
CHEMBL4302	P08183	P-glycoprotein 1	80.92%	92.98%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.73%	100.00%

Plants that contains it

• Asclepias syriaca

Cross-Links

• PubChem: 74429416
• LOTUS: LTS0150416
• wikiData: Q104921919