1-[(3R,8R,9S,10R,13S,14R)-3-[(2S,3S,4R,5R,6S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-17-yl]ethanone

Details

• Internal ID: ac116295-429d-4bcc-96ff-956ccf084252
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 1-[(3R,8R,9S,10R,13S,14R)-3-[(2S,3S,4R,5R,6S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(=CCC7(C6CC=C5C4)C)C(=O)C)C)C)CO)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@@H]4CC[C@@]5([C@H]6CC[C@@]7(C(=CC[C@@]7([C@@H]6CC=C5C4)C)C(=O)C)C)C)CO)O)O)O
• InChI: InChI=1S/C40H62O15/c1-17(42)22-10-13-40(6)24-8-7-20-15-21(9-12-38(20,4)23(24)11-14-39(22,40)5)52-37-34(55-36-31(48)29(46)27(44)19(3)51-36)32(49)33(25(16-41)53-37)54-35-30(47)28(45)26(43)18(2)50-35/h7,10,18-19,21,23-37,41,43-49H,8-9,11-16H2,1-6H3/t18-,19-,21+,23-,24+,25-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35+,36+,37-,38-,39+,40+/m0/s1
• InChI Key: JUTBXTNOYNLKAU-IBYMTYIOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₂O₁₅
• Molecular Weight: 782.90 g/mol
• Exact Mass: 782.40887127 g/mol
• Topological Polar Surface Area (TPSA): 234.00 Ų
• XlogP: 0.00

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	99.09%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.02%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.27%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.12%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	92.69%	95.93%
CHEMBL2581	P07339	Cathepsin D	91.76%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.74%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	88.88%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.61%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.35%	89.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.38%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.31%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.12%	94.00%
CHEMBL5255	O00206	Toll-like receptor 4	83.68%	92.50%
CHEMBL325	Q13547	Histone deacetylase 1	82.71%	95.92%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.33%	97.36%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.78%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.54%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.01%	94.45%

Plants that contains it

• Dioscorea spongiosa

Cross-Links

• PubChem: 163018962
• LOTUS: LTS0187626
• wikiData: Q105135398