(2S,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(2S,3R,6R)-3,7-dihydroxy-6-methylheptan-2-yl]-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid

Details

• Internal ID: d4d15a1c-8c40-474c-a590-a160159ca431
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroid glucuronide conjugates
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(2S,3R,6R)-3,7-dihydroxy-6-methylheptan-2-yl]-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC(C6C(C)C(CCC(C)CO)O)O)C)C)C(=O)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)C[C@@H]([C@@H]6[C@H](C)[C@@H](CC[C@@H](C)CO)O)O)C)C)C(=O)O)O)O)O)O)O
• InChI: InChI=1S/C39H64O14/c1-17(16-40)6-9-25(41)18(2)27-26(42)15-24-22-8-7-20-14-21(10-12-38(20,4)23(22)11-13-39(24,27)5)51-37-34(31(46)30(45)33(52-37)35(48)49)53-36-32(47)29(44)28(43)19(3)50-36/h7,17-19,21-34,36-37,40-47H,6,8-16H2,1-5H3,(H,48,49)/t17-,18-,19+,21+,22-,23+,24+,25-,26+,27+,28+,29-,30+,31+,32-,33+,34-,36+,37-,38+,39+/m1/s1
• InChI Key: HJHRJLAMWOYYNZ-NATMDWJWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₄O₁₄
• Molecular Weight: 756.90 g/mol
• Exact Mass: 756.42960671 g/mol
• Topological Polar Surface Area (TPSA): 236.00 Ų
• XlogP: 2.00

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	99.19%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.87%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.79%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.37%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.41%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.50%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.88%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.31%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.89%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.75%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.54%	85.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.07%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.03%	100.00%
CHEMBL255	P29275	Adenosine A2b receptor	87.34%	98.59%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.09%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	84.30%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.20%	95.89%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.34%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.16%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.82%	94.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.46%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.06%	91.07%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.83%	90.71%
CHEMBL5028	O14672	ADAM10	80.82%	97.50%

Plants that contains it

• Solanum lyratum

Cross-Links

• PubChem: 162883500
• LOTUS: LTS0079441
• wikiData: Q105029262