Zinagrandinolide C

Details

• Internal ID: a21fa8d5-f83a-4c0c-b9a3-25a7d2a77d74
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [(1R,5S,6R,7S,8R,9S)-9-acetyloxy-8-ethenyl-8-methyl-4-methylidene-3-oxo-7-(3-oxoprop-1-en-2-yl)-2-oxabicyclo[3.3.1]nonan-6-yl] 2-hydroxy-2-methylpropanoate
• SMILES (Canonical): CC(=O)OC1C2C(C(C(C1OC(=O)C2=C)(C)C=C)C(=C)C=O)OC(=O)C(C)(C)O
• SMILES (Isomeric): CC(=O)O[C@H]1[C@@H]2[C@@H]([C@@H]([C@@]([C@H]1OC(=O)C2=C)(C)C=C)C(=C)C=O)OC(=O)C(C)(C)O
• InChI: InChI=1S/C21H26O8/c1-8-21(7)14(10(2)9-22)15(28-19(25)20(5,6)26)13-11(3)18(24)29-17(21)16(13)27-12(4)23/h8-9,13-17,26H,1-3H2,4-7H3/t13-,14-,15-,16-,17-,21+/m0/s1
• InChI Key: YLSANYPALPIPQU-DYZKBYPLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₈
• Molecular Weight: 406.40 g/mol
• Exact Mass: 406.16276778 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 1.80

Synonyms

• CHEMBL517794
• [(1R,5S,6R,7S,8R,9S)-9-Acetyloxy-8-ethenyl-8-methyl-4-methylidene-3-oxo-7-(3-oxoprop-1-en-2-yl)-2-oxabicyclo[3.3.1]nonan-6-yl] 2-hydroxy-2-methylpropanoate

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	97.42%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.78%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.87%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.59%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.14%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.83%	91.07%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.61%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.55%	99.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.17%	94.08%
CHEMBL340	P08684	Cytochrome P450 3A4	83.35%	91.19%
CHEMBL2581	P07339	Cathepsin D	82.81%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.96%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	81.59%	94.73%
CHEMBL1977	P11473	Vitamin D receptor	81.24%	99.43%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.54%	97.14%

Plants that contains it

• Zinnia grandiflora

Cross-Links

• PubChem: 16099564
• LOTUS: LTS0078660
• wikiData: Q105350277