16-[3,4-Dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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: 93d78573-caaa-4763-9b5b-6734155e6540
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 16-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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): CC1CCC2(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)OC1
• SMILES (Isomeric): CC1CCC2(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)OC1
• InChI: InChI=1S/C39H60O14/c1-17-7-10-39(48-16-17)18(2)28-24(53-39)12-23-21-6-5-19-11-20(8-9-37(19,3)22(21)13-27(42)38(23,28)4)49-35-33(47)31(45)34(26(15-41)51-35)52-36-32(46)30(44)29(43)25(14-40)50-36/h5,17-18,20-26,28-36,40-41,43-47H,6-16H2,1-4H3
• InChI Key: QMLSDFSTEVPHTD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₀O₁₄
• Molecular Weight: 752.90 g/mol
• Exact Mass: 752.39830658 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 0.30

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	98.16%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.90%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.62%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.23%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.10%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	90.28%	92.50%
CHEMBL226	P30542	Adenosine A1 receptor	89.20%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.71%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.18%	89.00%
CHEMBL2581	P07339	Cathepsin D	86.00%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.90%	94.45%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.74%	91.71%
CHEMBL1937	Q92769	Histone deacetylase 2	84.71%	94.75%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.24%	96.61%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.55%	91.24%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.36%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.41%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.17%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	80.95%	94.73%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.81%	94.23%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.81%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.59%	95.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.01%	100.00%

Plants that contains it

• Polygonatum kingianum

Cross-Links

• PubChem: 74399870
• LOTUS: LTS0204248
• wikiData: Q105224046