(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one

Details

• Internal ID: 04a9fe1b-0029-4312-8dcd-d6f0b259611a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one
• SMILES (Canonical): CC1COC2(CC1O)C(C3C(O2)CC4C3(C(=O)CC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)C
• SMILES (Isomeric): C[C@@H]1CO[C@@]2(CC1O)[C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)C
• InChI: InChI=1S/C39H60O15/c1-16-15-49-39(12-23(16)42)17(2)28-24(54-39)10-22-20-6-5-18-9-19(7-8-37(18,3)21(20)11-27(43)38(22,28)4)50-35-33(48)31(46)34(26(14-41)52-35)53-36-32(47)30(45)29(44)25(13-40)51-36/h5,16-17,19-26,28-36,40-42,44-48H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23?,24+,25-,26-,28+,29-,30+,31-,32-,33-,34+,35-,36+,37+,38-,39-/m1/s1
• InChI Key: SMEZATBOVGHWIY-BTFRSUAVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₀O₁₅
• Molecular Weight: 768.90 g/mol
• Exact Mass: 768.39322120 g/mol
• Topological Polar Surface Area (TPSA): 234.00 Ų
• XlogP: -0.70

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	98.51%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.87%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	94.40%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.82%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.25%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.94%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.77%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	91.48%	95.93%
CHEMBL325	Q13547	Histone deacetylase 1	90.23%	95.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.11%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.67%	98.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.92%	91.24%
CHEMBL5255	O00206	Toll-like receptor 4	86.70%	92.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.92%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.89%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.65%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.29%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.57%	95.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.24%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.98%	95.56%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.41%	94.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.40%	93.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.35%	96.90%
CHEMBL3401	O75469	Pregnane X receptor	80.64%	94.73%

Plants that contains it

• Polygonatum kingianum

Cross-Links

• PubChem: 101481808
• LOTUS: LTS0172284
• wikiData: Q105255864