Gibberellin A81

Details

• Internal ID: 2298b7dc-9d9e-4603-94aa-977af6553c2f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > C19-gibberellins > C19-gibberellin 6-carboxylic acids
• IUPAC Name: (1R,2R,5S,8S,9S,10R,11R,13S)-5,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
• SMILES (Canonical): CC12CC(CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O
• SMILES (Isomeric): C[C@@]12C[C@@H](C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O
• InChI: InChI=1S/C19H24O6/c1-9-5-17-8-18(9,24)4-3-11(17)19-7-10(20)6-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12+,13+,16+,17-,18-,19+/m0/s1
• InChI Key: BKBYHSYZKIAJDA-QITPSVHSSA-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: 0.20

Synonyms

• 2-Epi-Gibberellin A29
• GA81
• DTXSID201109528
• 103462-00-6
• Gibbane-1,10-dicarboxylic acid, 3,4a,7-trihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,3alpha,4aalpha,4bbeta,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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.49%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.55%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.36%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.27%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.77%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.52%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.81%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.17%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.34%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.13%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.84%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.84%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.28%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.06%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.89%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.44%	91.19%

Plants that contains it

• Eucalyptus globulus
• Ipomoea alba
• Lathyrus odoratus

Cross-Links

• PubChem: 101945519
• LOTUS: LTS0162322
• wikiData: Q104937493