11-Oxomogroside IIE

Details

• Internal ID: ccecc194-d8a1-43f5-b84b-137582fa84e7
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: (3S,8S,9R,10R,13R,14S,17R)-17-[(2R,5R)-6-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
• SMILES (Canonical): CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)CO)O)O)O)C2CCC3(C2(CC(=O)C4(C3CC=C5C4CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)C)C
• SMILES (Isomeric): C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H]2CC[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C
• InChI: InChI=1S/C42H70O14/c1-20(9-13-29(39(4,5)52)56-37-35(51)33(49)31(47)25(19-44)54-37)21-15-16-40(6)26-12-10-22-23(42(26,8)27(45)17-41(21,40)7)11-14-28(38(22,2)3)55-36-34(50)32(48)30(46)24(18-43)53-36/h10,20-21,23-26,28-37,43-44,46-52H,9,11-19H2,1-8H3/t20-,21-,23-,24-,25-,26+,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,40+,41-,42+/m1/s1
• InChI Key: TUFDSEMWRYIOBO-SBBXLVFCSA-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): 236.00 Ų
• XlogP: 1.90

Synonyms

• 918972-06-2
• HY-N6852
• AKOS040732237
• PD125088
• CS-0100278
• (3S,8S,9R,10R,13R,14S,17R)-17-[(2R,5R)-6-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

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	97.53%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.08%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.92%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.18%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	93.00%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.16%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.03%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.75%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	89.62%	97.79%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.77%	93.04%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.77%	93.56%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	87.32%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.95%	96.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.71%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.69%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.79%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.65%	91.07%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.64%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.14%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.89%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.77%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	82.63%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.30%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	82.05%	94.73%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.00%	100.00%

Plants that contains it

• Siraitia grosvenorii

Cross-Links

• PubChem: 101412310
• LOTUS: LTS0072131
• wikiData: Q105264704