[(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-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] (E)-3,4-dimethylpent-2-enoate

Details

• Internal ID: eddd39c8-a9b1-45e6-bc40-e2a2e0dbbd14
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-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] (E)-3,4-dimethylpent-2-enoate
• SMILES (Canonical): CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)C(=O)C)C)OC(=O)C=C(C)C(C)C)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]4OC)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@@H](CC[C@@]8([C@@]7(CC=C6C5)O)O)C(=O)C)C)OC(=O)/C=C(\C)/C(C)C)C)C)C)C)OC)O
• InChI: InChI=1S/C56H90O18/c1-28(2)29(3)21-44(58)71-43-27-42-53(9)18-16-36(22-35(53)15-19-55(42,60)56(61)20-17-37(30(4)57)54(43,56)10)70-45-24-39(63-12)50(32(6)67-45)73-47-26-41(65-14)52(34(8)69-47)74-48-25-40(64-13)51(33(7)68-48)72-46-23-38(62-11)49(59)31(5)66-46/h15,21,28,31-34,36-43,45-52,59-61H,16-20,22-27H2,1-14H3/b29-21+/t31-,32+,33+,34+,36-,37-,38+,39-,40+,41-,42+,43+,45-,46-,47-,48-,49-,50+,51+,52+,53-,54-,55-,56+/m0/s1
• InChI Key: FKENLMKIJFNLBM-FNFVBILPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₀O₁₈
• Molecular Weight: 1051.30 g/mol
• Exact Mass: 1050.61271602 g/mol
• Topological Polar Surface Area (TPSA): 215.00 Ų
• XlogP: 4.80

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	98.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.29%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.16%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.00%	100.00%
CHEMBL2581	P07339	Cathepsin D	93.61%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.91%	91.07%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.65%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.32%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.38%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.40%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.00%	92.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.79%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	87.10%	95.93%
CHEMBL255	P29275	Adenosine A2b receptor	86.30%	98.59%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.62%	97.09%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.53%	89.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.45%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.24%	86.33%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.76%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.58%	97.14%
CHEMBL5028	O14672	ADAM10	83.71%	97.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.25%	95.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.85%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.12%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	81.55%	91.19%
CHEMBL4208	P20618	Proteasome component C5	80.07%	90.00%

Plants that contains it

• Orthosia guilleminiana

Cross-Links

• PubChem: 10748611
• LOTUS: LTS0201216
• wikiData: Q104996558