[(1R,3R)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(1R,3R,6S,8R,12R,13R,15R,16R)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]butyl] acetate

Details

• Internal ID: 0d61cff9-9c16-4fa5-8a12-202f9d1fcc92
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(1R,3R)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(1R,3R,6S,8R,12R,13R,15R,16R)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]butyl] acetate
• SMILES (Canonical): CC(CC(C1C(O1)(C)C)OC(=O)C)C2C(=O)C(C3(C2(CCC45C3=CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)C)O
• SMILES (Isomeric): C[C@H](C[C@H]([C@H]1C(O1)(C)C)OC(=O)C)[C@H]2C(=O)[C@@H]([C@@]3([C@@]2(CC[C@]45C3=CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C)C)O
• InChI: InChI=1S/C38H58O11/c1-18(15-20(46-19(2)40)31-34(5,6)49-31)25-27(42)30(45)36(8)23-10-9-22-33(3,4)24(48-32-29(44)28(43)26(41)21(16-39)47-32)11-12-37(22)17-38(23,37)14-13-35(25,36)7/h10,18,20-22,24-26,28-32,39,41,43-45H,9,11-17H2,1-8H3/t18-,20-,21-,22+,24+,25+,26+,28+,29-,30+,31+,32+,35-,36-,37-,38+/m1/s1
• InChI Key: XSAHNTUFQBWEMI-PUNDARRNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₈O₁₁
• Molecular Weight: 690.90 g/mol
• Exact Mass: 690.39791266 g/mol
• Topological Polar Surface Area (TPSA): 176.00 Ų
• XlogP: 3.30

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	98.31%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.02%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.98%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.71%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.56%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.53%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.16%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.94%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.74%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.26%	96.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.89%	91.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.22%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.33%	93.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.23%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.60%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.91%	94.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.87%	92.88%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.87%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.59%	96.21%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.41%	95.71%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.24%	96.61%
CHEMBL5255	O00206	Toll-like receptor 4	80.12%	92.50%

Plants that contains it

• Actaea simplex

Cross-Links

• PubChem: 100936538
• LOTUS: LTS0183632
• wikiData: Q105340909