(2R,3R,4S,5S,6R)-2-[[(1S,2R,3R,5S,8R,9S,10R,13R,14R,17S)-1,2-dihydroxy-17-[(E,2R)-2-hydroxy-6-methylhept-4-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)oxane-3,4,5-triol

Details

• Internal ID: acaa6e2c-ba99-47c5-9cb0-c47d12c17871
• 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)-1,2-dihydroxy-17-[(E,2R)-2-hydroxy-6-methylhept-4-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)oxane-3,4,5-triol
• SMILES (Canonical): CC(C)C=CCC(C)(C1CCC2(C1CCC3C2(CCC4C3(C(C(C(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)O)C)C)C)O
• SMILES (Isomeric): CC(C)/C=C/C[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)O)O)O)C)C)C)O
• InChI: InChI=1S/C36H62O9/c1-19(2)10-9-15-35(7,43)21-13-16-33(5)20(21)11-12-24-34(33,6)17-14-23-32(3,4)30(28(41)29(42)36(23,24)8)45-31-27(40)26(39)25(38)22(18-37)44-31/h9-10,19-31,37-43H,11-18H2,1-8H3/b10-9+/t20-,21+,22-,23+,24+,25-,26+,27-,28-,29-,30+,31+,33-,34-,35-,36+/m1/s1
• InChI Key: SBFWUTMYTXUZSV-MFHCSIJKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₂O₉
• Molecular Weight: 638.90 g/mol
• Exact Mass: 638.43938355 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: 4.80

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	99.22%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.98%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.40%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.76%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.88%	95.89%
CHEMBL2581	P07339	Cathepsin D	92.35%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.43%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.93%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.95%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.56%	97.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.53%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.46%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.24%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.41%	91.03%
CHEMBL2996	Q05655	Protein kinase C delta	84.07%	97.79%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.98%	96.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.60%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.35%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	82.27%	95.93%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	82.23%	97.88%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.69%	99.17%

Plants that contains it

• Rhoiptelea chiliantha

Cross-Links

• PubChem: 100953196
• LOTUS: LTS0071282
• wikiData: Q105249404