Gellebrigenin

Details

• Internal ID: 47d73496-e3e2-4fca-a1b4-836113af1173
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
• IUPAC Name: (3S,5S,9S,10S,13R,14S,17R)-3,5,14-trihydroxy-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): CC12CCC3C(C1(CCC2C4=COC(=O)C=C4)O)CCC5(C3(CCC(C5)O)C=O)O
• SMILES (Isomeric): C[C@]12CC[C@H]3C([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O
• InChI: InChI=1S/C24H32O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13-14,16-19,26,28-29H,4-12H2,1H3/t16-,17+,18-,19?,21+,22-,23-,24-/m0/s1
• InChI Key: TVKPTWJPKVSGJB-IPTZTYHUSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂O₆
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.21988874 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 1.20

Synonyms

• 3beta,5,14-trihydroxy-19-oxo-5beta-bufa-20,22-dienolide
• SCHEMBL241500
• CHEBI:38344
• LMST01130004
• Q27117460
• (3S,5S,9S,10S,13R,14S,17R)-3,5,14-trihydroxy-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

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	94.18%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.05%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.67%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.60%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.55%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.61%	100.00%
CHEMBL4208	P20618	Proteasome component C5	89.35%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.20%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.01%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.46%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.75%	97.28%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.21%	90.24%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.47%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.45%	93.04%
CHEMBL2581	P07339	Cathepsin D	80.26%	98.95%

Plants that contains it

• Helleborus viridis

Cross-Links

• PubChem: 16070014
• LOTUS: LTS0192691
• wikiData: Q27117460