(3S,8R,9S,10R,13S,14S,17S)-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-17-[(1S)-1-hydroxy-2-methoxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol

Details

• Internal ID: 4cd1986c-4871-418b-bf14-9b459fa38051
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (3S,8R,9S,10R,13S,14S,17S)-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-17-[(1S)-1-hydroxy-2-methoxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
• SMILES (Canonical): CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3O)OC4CCC5(C6CCC7(C(C6CC=C5C4)(CCC7(C(COC)O)O)O)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]3O)O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@@]([C@@H]6CC=C5C4)(CC[C@]7([C@H](COC)O)O)O)C)C)C)C)OC)O
• InChI: InChI=1S/C42H70O14/c1-22-36(45)30(49-7)19-34(51-22)56-38-24(3)53-35(20-31(38)50-8)55-37-23(2)52-33(18-29(37)43)54-26-11-13-39(4)25(17-26)9-10-28-27(39)12-14-40(5)41(28,46)15-16-42(40,47)32(44)21-48-6/h9,22-24,26-38,43-47H,10-21H2,1-8H3/t22-,23-,24-,26+,27+,28-,29+,30-,31+,32+,33+,34+,35+,36-,37-,38-,39+,40+,41+,42-/m1/s1
• InChI Key: PJKGFIPRAGWOAR-NKMWBOPWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₀O₁₄
• Molecular Weight: 799.00 g/mol
• Exact Mass: 798.47655690 g/mol
• Topological Polar Surface Area (TPSA): 184.00 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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.35%	96.09%
CHEMBL1914	P06276	Butyrylcholinesterase	98.69%	95.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.43%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.65%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.63%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	94.64%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.36%	97.09%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	92.43%	87.16%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.13%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.63%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.37%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.71%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.56%	91.07%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	88.48%	97.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.37%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.33%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.95%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.81%	94.45%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.17%	95.71%
CHEMBL255	P29275	Adenosine A2b receptor	84.10%	98.59%
CHEMBL2581	P07339	Cathepsin D	83.77%	98.95%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.26%	94.23%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	82.25%	94.97%
CHEMBL4302	P08183	P-glycoprotein 1	82.19%	92.98%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.55%	94.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.35%	100.00%

Plants that contains it

• Periploca sepium

Cross-Links

• PubChem: 162890192
• LOTUS: LTS0155278
• wikiData: Q105210015