11-Oxomogroside III

Details

• Internal ID: b54be907-0bc0-4464-b485-e47f82882daa
• 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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C3CCC4(C3(CC(=O)C5(C4CC=C6C5CCC(C6(C)C)OC7C(C(C(C(O7)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[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)[C@H]3CC[C@@]4([C@@]3(CC(=O)[C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C
• InChI: InChI=1S/C48H80O19/c1-21(9-13-31(45(4,5)61)67-43-40(60)37(57)34(54)27(65-43)20-62-41-38(58)35(55)32(52)25(18-49)63-41)22-15-16-46(6)28-12-10-23-24(48(28,8)29(51)17-47(22,46)7)11-14-30(44(23,2)3)66-42-39(59)36(56)33(53)26(19-50)64-42/h10,21-22,24-28,30-43,49-50,52-61H,9,11-20H2,1-8H3/t21-,22-,24-,25-,26-,27-,28+,30+,31-,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,46+,47-,48+/m1/s1
• InChI Key: DTTRSWYYQQKYKT-KEMCFQJVSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₀O₁₉
• Molecular Weight: 961.10 g/mol
• Exact Mass: 960.52938032 g/mol
• Topological Polar Surface Area (TPSA): 315.00 Ų
• XlogP: -0.30

Synonyms

• 11-?Oxomogroside III
• 952481-53-7
• HY-N6921
• AKOS040760181
• PD125012
• CS-0100732

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	98.01%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.95%	97.25%
CHEMBL2581	P07339	Cathepsin D	97.03%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.49%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.37%	97.09%
CHEMBL220	P22303	Acetylcholinesterase	92.71%	94.45%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	92.07%	93.04%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.92%	96.61%
CHEMBL2996	Q05655	Protein kinase C delta	91.58%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.06%	95.56%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	88.73%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.82%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.37%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.46%	93.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.60%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	85.52%	94.75%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.16%	96.21%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.86%	92.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.61%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	83.44%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.14%	100.00%
CHEMBL4581	P52732	Kinesin-like protein 1	82.60%	93.18%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.59%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.19%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	82.06%	92.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.97%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.02%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.85%	100.00%

Plants that contains it

• Siraitia grosvenorii

Cross-Links

• PubChem: 17752183
• LOTUS: LTS0024861
• wikiData: Q104989031