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

Details

• Internal ID: 86b17c54-249e-44e2-81e5-6ab02c439187
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (2R,3R,4R,5R,6S)-2-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CC3C4CC=C5CC(CC(C5(C4CCC3(C2C(C)C(CCC(C)C)O)C)C)OC6C(C(C(C(O6)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]2C[C@H]3[C@@H]4CC=C5C[C@H](C[C@H]([C@@]5([C@H]4CC[C@@]3([C@H]2[C@H](C)[C@H](CCC(C)C)O)C)C)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O)O
• InChI: InChI=1S/C39H66O12/c1-17(2)8-11-26(41)18(3)29-27(50-36-34(46)32(44)30(42)19(4)48-36)16-25-23-10-9-21-14-22(40)15-28(39(21,7)24(23)12-13-38(25,29)6)51-37-35(47)33(45)31(43)20(5)49-37/h9,17-20,22-37,40-47H,8,10-16H2,1-7H3/t18-,19+,20+,22-,23-,24+,25+,26+,27+,28-,29+,30+,31+,32-,33-,34-,35-,36+,37+,38+,39+/m1/s1
• InChI Key: NPZPDQQJKCUAIA-QKRSNQJASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₆O₁₂
• Molecular Weight: 726.90 g/mol
• Exact Mass: 726.45542754 g/mol
• Topological Polar Surface Area (TPSA): 199.00 Ų
• XlogP: 2.50

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	98.91%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	98.09%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.94%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.81%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.26%	95.89%
CHEMBL2581	P07339	Cathepsin D	94.20%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.56%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	92.54%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.79%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.36%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.75%	100.00%
CHEMBL332	P03956	Matrix metalloproteinase-1	89.56%	94.50%
CHEMBL2094135	Q96BI3	Gamma-secretase	89.51%	98.05%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.32%	85.14%
CHEMBL4073	P09237	Matrix metalloproteinase 7	87.74%	97.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.86%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.47%	93.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.27%	97.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.72%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	85.30%	94.73%
CHEMBL2179	P04062	Beta-glucocerebrosidase	83.92%	85.31%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.04%	95.89%
CHEMBL255	P29275	Adenosine A2b receptor	82.53%	98.59%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.12%	100.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.77%	89.67%

Plants that contains it

• Ornithogalum thyrsoides

Cross-Links

• PubChem: 11411548
• LOTUS: LTS0212630
• wikiData: Q105183592