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

Details

• Internal ID: 7fb383dc-3524-492f-befe-52f55feb9513
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(1R,3R,8S,9S,10R,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(C)CCC(C(C)C1C(CC2C1(CCC3C2CC=C4C3(C(CC(C4)O)OC5C(C(C(C(O5)CO)O)O)O)C)C)OC6C(C(C(C(O6)CO)O)O)O)O
• SMILES (Isomeric): C[C@@H]([C@H]1[C@H](C[C@@H]2C1(CC[C@H]3[C@H]2CC=C4[C@@]3([C@@H](C[C@@H](C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)[C@H](CCC(C)C)O
• InChI: InChI=1S/C39H66O14/c1-17(2)6-9-24(43)18(3)29-25(50-36-34(48)32(46)30(44)26(15-40)51-36)14-23-21-8-7-19-12-20(42)13-28(39(19,5)22(21)10-11-38(23,29)4)53-37-35(49)33(47)31(45)27(16-41)52-37/h7,17-18,20-37,40-49H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23+,24+,25+,26-,27-,28-,29+,30-,31-,32+,33+,34-,35-,36-,37+,38?,39+/m1/s1
• InChI Key: JPJDIOVDAAVUNF-CKDXGSNZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₆O₁₄
• Molecular Weight: 758.90 g/mol
• Exact Mass: 758.44525677 g/mol
• Topological Polar Surface Area (TPSA): 239.00 Ų
• XlogP: 1.50

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	98.95%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	98.54%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.09%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.39%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.25%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.72%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.34%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.20%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.46%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.56%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.79%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.64%	100.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	87.57%	98.05%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.57%	97.14%
CHEMBL2996	Q05655	Protein kinase C delta	87.20%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.19%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	85.98%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.64%	86.33%
CHEMBL237	P41145	Kappa opioid receptor	85.15%	98.10%
CHEMBL3401	O75469	Pregnane X receptor	84.26%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.90%	95.89%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.90%	89.67%

Plants that contains it

• Ornithogalum candicans

Cross-Links

• PubChem: 163185480
• LOTUS: LTS0261184
• wikiData: Q105132832