Gibberellin A13

Details

• Internal ID: 56bc885d-d04d-4b3e-87ac-a895a7d70287
• 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,12R)-5-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylic acid
• SMILES (Canonical): CC1(C(CCC2(C1C(C34C2CCC(C3)C(=C)C4)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]2CC[C@H](C3)C(=C)C4)C(=O)O)C(=O)O)O)C(=O)O
• InChI: InChI=1S/C20H26O7/c1-9-7-19-8-10(9)3-4-11(19)20(17(26)27)6-5-12(21)18(2,16(24)25)14(20)13(19)15(22)23/h10-14,21H,1,3-8H2,2H3,(H,22,23)(H,24,25)(H,26,27)/t10-,11-,12+,13-,14-,18-,19+,20-/m1/s1
• InChI Key: UYRCHWLYXIQJKK-HMRRIYTKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₇
• Molecular Weight: 378.40 g/mol
• Exact Mass: 378.16785316 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: 1.80

Synonyms

• 2922-24-9
• GA13
• (1R,2S,3S,4S,5S,8R,9R,12R)-5-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylic acid
• (1alpha,2beta,4aalpha,4bbeta,10beta)-2-hydroxy-1-methyl-8-methylenegibbane-1,4a,10-tricarboxylic acid
• (1S,2S,4aR,4bR,7R,9aR,10S,10aS)-2-hydroxy-1-methyl-8-methylenedodecahydro-4aH-7,9a-methanobenzo[a]azulene-1,4a,10-tricarboxylic acid
• SCHEMBL10779830
• CHEBI:72598
• DTXSID201033931
• Q27140004
• (1 alpha,2 beta,4a alpha,4b beta,10 beta)-2-Hydroxy-1-methyl-8-methylenegibbane-1,4a,10-tricarboxylic acid

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
CHEMBL221	P23219	Cyclooxygenase-1	95.59%	90.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.20%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.28%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.94%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	85.86%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.72%	93.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.26%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.01%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.33%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.13%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.52%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.23%	95.56%

Plants that contains it

• Arabidopsis thaliana
• Cucurbita maxima
• Sicyos edulis

Cross-Links

• PubChem: 10883375
• LOTUS: LTS0199245
• wikiData: Q27140004