Gibberellin A39

Details

• Internal ID: 14c36c57-a4a3-48e1-be36-ecbd3339a9c3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > C20-gibberellins > C20-gibberellin 20-carboxylic acids
• IUPAC Name: (1R,2S,3S,4S,5S,8R,9R,11S,12R)-5,11-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylic acid
• SMILES (Canonical): CC1(C(CCC2(C1C(C34C2CC(C(C3)C(=C)C4)O)C(=O)O)C(=O)O)O)C(=O)O
• SMILES (Isomeric): C[C@]1([C@H](CC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2C[C@@H]([C@H](C3)C(=C)C4)O)C(=O)O)C(=O)O)O)C(=O)O
• InChI: InChI=1S/C20H26O8/c1-8-6-19-7-9(8)10(21)5-11(19)20(17(27)28)4-3-12(22)18(2,16(25)26)14(20)13(19)15(23)24/h9-14,21-22H,1,3-7H2,2H3,(H,23,24)(H,25,26)(H,27,28)/t9-,10+,11-,12+,13-,14-,18-,19+,20-/m1/s1
• InChI Key: LKLDZCIWUDJQCF-OZPHONOWSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₈
• Molecular Weight: 394.40 g/mol
• Exact Mass: 394.16276778 g/mol
• Topological Polar Surface Area (TPSA): 152.00 Ų
• XlogP: 0.30

Synonyms

• GA39
• DTXSID201116220
• 57672-81-8
• Gibbane-1,4a,10-tricarboxylic acid, 2,6-dihydroxy-1-methyl-8-methylene-, (1alpha,2beta,4aalpha,4bbeta,6alpha,10beta)-

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	93.52%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.83%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.08%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.93%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	87.70%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.39%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.84%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.19%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.61%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.43%	96.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.90%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.55%	93.04%

Plants that contains it

• Cucurbita maxima
• Cucurbita pepo

Cross-Links

• PubChem: 21596346
• LOTUS: LTS0226437
• wikiData: Q105153107