Gibberellin A8

Details

• Internal ID: 6682c05c-ada3-4510-a99a-08422e5f9fbe
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > C19-gibberellins > C19-gibberellin 6-carboxylic acids
• IUPAC Name: (1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
• SMILES (Canonical): CC12C3C(C45CC(=C)C(C4)(CCC5C3(CC(C1O)O)OC2=O)O)C(=O)O
• SMILES (Isomeric): C[C@]12[C@H]3[C@@H]([C@@]45CC(=C)[C@@](C4)(CC[C@H]5[C@@]3(C[C@@H]([C@@H]1O)O)OC2=O)O)C(=O)O
• InChI: InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1
• InChI Key: WZRRJZYYGOOHRC-UQJCXHNCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₇
• Molecular Weight: 364.40 g/mol
• Exact Mass: 364.15220310 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: -0.70

Synonyms

• 7044-72-6
• 2beta-Hydroxygibberellin 1
• 3beta-hydroxygibberellin A1
• SCHEMBL8495837
• CHEBI:28861
• DTXSID70990646
• GA8
• Q27103931
• (1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid
• (1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
• 2beta,3beta,7alpha-trihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid
• Gibbane-1,10-dicarboxylic acid, 2,3,4a,7-tetrahydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1.alpha.,2.beta.,3.beta.,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
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.62%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.28%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.23%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.20%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.06%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.75%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.35%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.70%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.57%	93.04%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.84%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.78%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.52%	93.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.44%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.37%	93.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.30%	96.21%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.75%	95.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.06%	95.50%

Plants that contains it

• Abelmoschus esculentus
• Alcea rosea
• Brassica napus
• Cenchrus americanus
• Cucumis melo
• Cucumis sativus
• Cucurbita maxima
• Eucalyptus globulus
• Ipomoea alba
• Ipomoea purpurea
• Juglans regia
• Laburnum anagyroidis
• Lathyrus odoratus
• Leucaena leucocephala
• Lolium perenne
• Lolium temulentum
• Matthiola incana
• Phaseolus coccineus
• Phaseolus vulgaris
• Prunus avium
• Prunus persica
• Salix pentandra
• Sicyos edulis
• Silene armeria
• Thlaspi arvense

Cross-Links

• PubChem: 5280607
• LOTUS: LTS0126599
• wikiData: Q27103931