Gibberellin A63

Details

• Internal ID: a19e3ed5-3c91-4b83-af1c-2b0c111e0e0d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > C19-gibberellins > C19-gibberellin 6-carboxylic acids
• IUPAC Name: (1R,2R,5R,7R,8R,9S,10R,11S,12S)-7,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
• SMILES (Canonical): CC12C(CCC3(C1C(C45C3CCC(C4)C(=C)C5O)C(=O)O)OC2=O)O
• SMILES (Isomeric): C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5O)C(=O)O)OC2=O)O
• InChI: InChI=1S/C19H24O6/c1-8-9-3-4-10-18(7-9,14(8)21)12(15(22)23)13-17(2)11(20)5-6-19(10,13)25-16(17)24/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/t9-,10-,11+,12-,13-,14-,17-,18-,19-/m1/s1
• InChI Key: RLZBXKKKLIYURW-ZUJRJSPDSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₆
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.15728848 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 0.40

Synonyms

• GA63
• CHEBI:142004
• DTXSID401108576
• (1S,2S,4aR,4bR,7R,9R,9aR,10S,10aR)-2,9-dihydroxy-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid
• (1S,2S,4aR,4bR,7R,9R,9aR,10S,10aR)-2,9-dihydroxy-1-methyl-8-methylidene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid
• 2beta,9beta-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid
• Gibbane-1,10-dicarboxylic acid, 2,4a,9-trihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,2beta,4aalpha,4bbeta,9beta,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
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	96.07%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.89%	95.56%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	88.36%	82.05%
CHEMBL2581	P07339	Cathepsin D	85.02%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.90%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.48%	89.00%
CHEMBL5028	O14672	ADAM10	82.32%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.89%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	81.75%	91.19%
CHEMBL4530	P00488	Coagulation factor XIII	80.17%	96.00%

Plants that contains it

• Prunus persica

Cross-Links

• PubChem: 14160552
• LOTUS: LTS0026845
• wikiData: Q105240620