(2R,3R,4S,5S,6R)-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R,19S,20R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: dc13e905-edd9-4f34-ace9-a95a20b01b29
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R,19S,20R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC23COC4(C2C1C)C=CC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)OC7C(C(C(C(O7)CO)O)O)O)C
• SMILES (Isomeric): C[C@@H]1CC[C@@]23CO[C@]4([C@@H]2[C@H]1C)C=C[C@@H]5[C@]6(CC[C@@H]([C@@]([C@@H]6CC[C@]5([C@@]4(C[C@@H]3O)C)C)(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C
• InChI: InChI=1S/C36H58O9/c1-19-7-13-35-18-43-36(29(35)20(19)2)14-9-23-31(3)11-10-25(45-30-28(42)27(41)26(40)21(16-37)44-30)32(4,17-38)22(31)8-12-33(23,5)34(36,6)15-24(35)39/h9,14,19-30,37-42H,7-8,10-13,15-18H2,1-6H3/t19-,20+,21-,22-,23-,24+,25+,26-,27+,28-,29-,30+,31+,32+,33-,34+,35+,36+/m1/s1
• InChI Key: VUCRNMXCNYYYTG-XJYSSFHJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₈O₉
• Molecular Weight: 634.80 g/mol
• Exact Mass: 634.40808342 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: 3.70

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	96.59%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.49%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.74%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.51%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.90%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.42%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.32%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	86.63%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.57%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.03%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.57%	92.94%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.00%	82.69%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.78%	89.05%
CHEMBL2243	O00519	Anandamide amidohydrolase	82.50%	97.53%
CHEMBL259	P32245	Melanocortin receptor 4	82.13%	95.38%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.86%	97.47%
CHEMBL2581	P07339	Cathepsin D	81.51%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.71%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.68%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.53%	96.61%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.04%	92.62%

Plants that contains it

• Melissa officinalis

Cross-Links

• PubChem: 24763319
• LOTUS: LTS0118089
• wikiData: Q105293207