Mogroside III

Details

• Internal ID: 6f5df8d4-0424-4c1d-ade7-8ef25b9f0813
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(3R,6R)-2-hydroxy-6-[(3S,8S,9R,10R,11R,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
• 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(C5(C4CC=C6C5CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)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(C[C@H]([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)O)C)C
• InChI: InChI=1S/C48H82O19/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/h10,21-22,24-43,49-61H,9,11-20H2,1-8H3/t21-,22-,24-,25-,26-,27-,28+,29-,30+,31-,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,46+,47-,48+/m1/s1
• InChI Key: KYVIPFHNYCKOMQ-YMRJDYICSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₂O₁₉
• Molecular Weight: 963.20 g/mol
• Exact Mass: 962.54503038 g/mol
• Topological Polar Surface Area (TPSA): 318.00 Ų
• XlogP: 0.10

Synonyms

• 130567-83-8
• UNII-99LVR5N10I
• 99LVR5N10I
• beta-D-Glucopyranoside, (3beta,9beta,10alpha,11alpha,24R)-3-(beta-D-glucopyranosyloxy)-11,25-dihydroxy-9-methyl-19-norlanost-5-en-24-yl 6-o-beta-D-glucopyranosyl-
• Mogroside-III
• SCHEMBL17483174
• HY-N0500
• AKOS040760033
• AC-34449
• MS-31806
• CS-0009024
• Q27272227
• .BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,9.BETA.,10.ALPHA.,11.ALPHA.,24R)-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-11,25-DIHYDROXY-9-METHYL-19-NORLANOST-5-EN-24-YL 6-O-.BETA.-D-GLUCOPYRANOSYL-

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.58%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.42%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	97.22%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.53%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.55%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.51%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.76%	96.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.03%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.66%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.30%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.29%	86.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.34%	93.04%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.95%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.42%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	85.36%	95.93%
CHEMBL1977	P11473	Vitamin D receptor	85.00%	99.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.65%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.51%	92.62%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.14%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	84.13%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.10%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.13%	100.00%
CHEMBL1871	P10275	Androgen Receptor	82.40%	96.43%
CHEMBL5028	O14672	ADAM10	82.13%	97.50%
CHEMBL2996	Q05655	Protein kinase C delta	81.26%	97.79%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.23%	94.78%
CHEMBL1873	P00750	Tissue-type plasminogen activator	81.20%	93.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.34%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.31%	96.47%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.00%	94.00%

Plants that contains it

• Siraitia grosvenorii

Cross-Links

• PubChem: 24720988
• LOTUS: LTS0122958
• wikiData: Q27272227