[17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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] 3-phenylprop-2-enoate

Details

• Internal ID: 3e939bcc-919e-4107-b287-23dda7b537f5
• 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-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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] 3-phenylprop-2-enoate
• SMILES (Canonical): CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(CCC5(C4(CC=C3C2)O)O)C(=O)C)C)OC(=O)C=CC6=CC=CC=C6)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1C(C(C(C(O1)CO)O)O)O)OC)OC)O
• SMILES (Isomeric): CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(CCC5(C4(CC=C3C2)O)O)C(=O)C)C)OC(=O)C=CC6=CC=CC=C6)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1C(C(C(C(O1)CO)O)O)O)OC)OC)O
• InChI: InChI=1S/C62H92O23/c1-30(64)38-19-22-62(72)60(38,7)45(81-46(67)16-15-35-13-11-10-12-14-35)28-44-59(6)20-18-37(23-36(59)17-21-61(44,62)71)79-47-24-39(65)54(31(2)75-47)82-48-25-40(66)55(32(3)76-48)83-49-26-41(73-8)56(33(4)77-49)84-50-27-42(74-9)57(34(5)78-50)85-58-53(70)52(69)51(68)43(29-63)80-58/h10-17,31-34,37-45,47-58,63,65-66,68-72H,18-29H2,1-9H3
• InChI Key: LKYJPPBYGSUYGF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₉₂O₂₃
• Molecular Weight: 1205.40 g/mol
• Exact Mass: 1204.60293918 g/mol
• Topological Polar Surface Area (TPSA): 316.00 Ų
• XlogP: 2.10

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	99.42%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.23%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.61%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.45%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.35%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.38%	89.00%
CHEMBL2581	P07339	Cathepsin D	93.65%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.04%	85.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.27%	95.50%
CHEMBL5028	O14672	ADAM10	92.26%	97.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.54%	94.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.94%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.45%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.70%	94.08%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.96%	94.23%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.38%	97.33%
CHEMBL226	P30542	Adenosine A1 receptor	83.71%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.72%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.62%	100.00%

Plants that contains it

• Asclepias syriaca

Cross-Links

• PubChem: 74429886
• LOTUS: LTS0065378
• wikiData: Q105153347