(3S,5S,10S,13R,14S,17R)-3-[(2R,4R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

Details

• Internal ID: 7f473962-ac32-44e7-8504-d70320b24d51
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
• IUPAC Name: (3S,5S,10S,13R,14S,17R)-3-[(2R,4R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=COC(=O)C=C6)C)C=O)O)O)OC7C(C(C(C(O7)CO)O)O)O
• SMILES (Isomeric): CC1[C@@H]([C@@H](C([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=COC(=O)C=C6)C)C=O)O)O)O[C@H]7C([C@@H]([C@@H](C(O7)CO)O)O)O
• InChI: InChI=1S/C36H52O15/c1-17-30(51-32-28(43)26(41)25(40)23(14-37)50-32)27(42)29(44)31(48-17)49-19-5-10-34(16-38)21-6-9-33(2)20(18-3-4-24(39)47-15-18)8-12-36(33,46)22(21)7-11-35(34,45)13-19/h3-4,15-17,19-23,25-32,37,40-46H,5-14H2,1-2H3/t17?,19-,20+,21?,22?,23?,25+,26+,27+,28?,29?,30-,31-,32-,33+,34-,35-,36-/m0/s1
• InChI Key: DCSLTSSPIJWEJN-IMBGTWCNSA-N
• Popularity: 16 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₂O₁₅
• Molecular Weight: 724.80 g/mol
• Exact Mass: 724.33062095 g/mol
• Topological Polar Surface Area (TPSA): 242.00 Ų
• XlogP: -1.70

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	98.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.49%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.82%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.99%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.93%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.41%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.72%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.97%	89.00%
CHEMBL4208	P20618	Proteasome component C5	89.22%	90.00%
CHEMBL226	P30542	Adenosine A1 receptor	89.10%	95.93%
CHEMBL2581	P07339	Cathepsin D	88.80%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.55%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.32%	86.92%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.87%	91.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.59%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.77%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.53%	97.25%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	83.30%	89.44%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.52%	97.36%
CHEMBL3524	P56524	Histone deacetylase 4	81.05%	92.97%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.10%	89.67%

Plants that contains it

• Helleborus odorus
• Helleborus purpurascens
• Helleborus viridis

Cross-Links

• PubChem: 131676378
• LOTUS: LTS0114507
• wikiData: Q104403426