gibberellin A25

Details

• Internal ID: 62515a33-1f3b-490a-97a5-13e8d70f004a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > C20-gibberellins > C20-gibberellin 20-carboxylic acids
• IUPAC Name: (1R,2S,3R,4R,8R,9R,12R)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylic acid
• SMILES (Canonical): CC1(CCCC2(C1C(C34C2CCC(C3)C(=C)C4)C(=O)O)C(=O)O)C(=O)O
• SMILES (Isomeric): C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C20H26O6/c1-10-8-19-9-11(10)4-5-12(19)20(17(25)26)7-3-6-18(2,16(23)24)14(20)13(19)15(21)22/h11-14H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/t11-,12-,13-,14-,18-,19+,20-/m1/s1
• InChI Key: XOUJCIPAKFLTCI-POPXMCHDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₆
• Molecular Weight: 362.40 g/mol
• Exact Mass: 362.17293854 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 2.40

Synonyms

• 28535-69-5
• (1alpha,4aalpha,4bbeta,10beta)-1-methyl-8-methylenegibbane-1,4a,10-tricarboxylic acid
• (1R,4aR,4bR,7R,9aR,10S,10aR)-1-methyl-8-methylenedodecahydro-4aH-7,9a-methanobenzo[a]azulene-1,4a,10-tricarboxylic acid
• CHEBI:72601
• DTXSID401033806
• Q27140006
• (1R,2S,3R,4R,8R,9R,12R)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylic acid
• Gibbane-1,4a,10-tricarboxylic acid, 1-methyl-8-methylene-, (1.alpha.,4a.alpha.,4b.beta.,10.beta.)-

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.52%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.84%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.04%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.79%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.86%	96.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.80%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.42%	93.00%
CHEMBL221	P23219	Cyclooxygenase-1	82.64%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	82.61%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.39%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.32%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.47%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.33%	97.09%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	80.17%	82.05%

Plants that contains it

• Arabidopsis thaliana
• Cucurbita maxima
• Dicksonia antarctica
• Ornithogalum thyrsoides
• Prunus cerasus
• Pyrus communis
• Sicyos edulis
• Thlaspi arvense

Cross-Links

• PubChem: 14464358
• LOTUS: LTS0075482
• wikiData: Q27140006