[(2R,3R,4S,5S,6R)-2-[[(1S,2R,3R,5S,8R,9S,10R,13R,14R,17S)-17-[(2R,5S)-5-hydroperoxy-2-hydroxy-6-methylhept-6-en-2-yl]-1,2-dihydroxy-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

Details

• Internal ID: bf02668f-fec5-4184-b22c-4e176945709b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2R,3R,4S,5S,6R)-2-[[(1S,2R,3R,5S,8R,9S,10R,13R,14R,17S)-17-[(2R,5S)-5-hydroperoxy-2-hydroxy-6-methylhept-6-en-2-yl]-1,2-dihydroxy-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
• SMILES (Canonical): CC(=C)C(CCC(C)(C1CCC2(C1CCC3C2(CCC4C3(C(C(C(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC(=O)C)O)O)C)C)C)O)OO
• SMILES (Isomeric): CC(=C)[C@H](CC[C@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3([C@@H]([C@H]([C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)OC(=O)C)O)O)C)C)C)O)OO
• InChI: InChI=1S/C38H64O12/c1-19(2)23(50-46)13-17-37(8,45)22-12-15-35(6)21(22)10-11-26-36(35,7)16-14-25-34(4,5)32(29(43)31(44)38(25,26)9)49-33-30(47-20(3)40)28(42)27(41)24(18-39)48-33/h21-33,39,41-46H,1,10-18H2,2-9H3/t21-,22+,23+,24-,25+,26+,27-,28+,29-,30-,31-,32+,33+,35-,36-,37-,38+/m1/s1
• InChI Key: ALZPJIUCNCZNGZ-KZDSRSQDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₄O₁₂
• Molecular Weight: 712.90 g/mol
• Exact Mass: 712.43977747 g/mol
• Topological Polar Surface Area (TPSA): 196.00 Ų
• XlogP: 4.60

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.04%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.87%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.38%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.02%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.00%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.54%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.19%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	91.83%	97.79%
CHEMBL1951	P21397	Monoamine oxidase A	91.10%	91.49%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.06%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.36%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.52%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.15%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.07%	91.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.25%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.13%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.00%	97.14%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.68%	93.04%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.68%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.42%	99.17%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.96%	95.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.13%	93.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.67%	92.94%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.53%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.23%	92.50%

Plants that contains it

• Rhoiptelea chiliantha

Cross-Links

• PubChem: 163052807
• LOTUS: LTS0085092
• wikiData: Q104914473