[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5S,8R,9R,10S,11R,13R,14R,17S)-11-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl] acetate

Details

• Internal ID: d3b763ff-38f7-4da4-bcbe-2e2c10a6c365
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5S,8R,9R,10S,11R,13R,14R,17S)-11-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl] acetate
• SMILES (Canonical): CC(=CCCC(C)(C1CCC2(C1CC(C3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC(=O)C)C)C)O)C)O)C
• SMILES (Isomeric): CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1C[C@H]([C@H]3[C@]2(CC[C@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)OC(=O)C)C)C)O)C)O)C
• InChI: InChI=1S/C38H64O9/c1-21(2)11-10-15-38(9,44)23-12-17-36(7)24(23)19-25(41)32-35(6)16-14-28(34(4,5)27(35)13-18-37(32,36)8)47-33-31(45-22(3)40)30(43)29(42)26(20-39)46-33/h11,23-33,39,41-44H,10,12-20H2,1-9H3/t23-,24+,25+,26+,27+,28-,29+,30-,31+,32+,33-,35-,36+,37+,38-/m0/s1
• InChI Key: NOMXOVULEDPEFE-UWCMVMGXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₄O₉
• Molecular Weight: 664.90 g/mol
• Exact Mass: 664.45503361 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 6.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.39%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.61%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.87%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.23%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.62%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.37%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	87.82%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.65%	86.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.04%	91.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.85%	95.89%
CHEMBL2581	P07339	Cathepsin D	85.97%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	85.70%	95.93%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	85.58%	82.50%
CHEMBL5255	O00206	Toll-like receptor 4	85.47%	92.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.49%	89.50%
CHEMBL5028	O14672	ADAM10	83.74%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.46%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.99%	91.07%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.89%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.77%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.62%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.22%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.17%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.75%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.37%	92.62%

Plants that contains it

• Betula ermanii

Cross-Links

• PubChem: 163079702
• LOTUS: LTS0128610
• wikiData: Q105182650