Oopodin

Details

• Internal ID: eec14cdd-7188-455d-affc-024ceff5c2b1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives
• IUPAC Name: [(3R,3aS,5aS,6R,9aR,9bR)-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C=CC(=C)C2C1(CCC3C2OC(=O)C3C)C
• SMILES (Isomeric): C/C=C(\C)/C(=O)O[C@@H]1C=CC(=C)[C@@H]2[C@@]1(CC[C@@H]3[C@H]2OC(=O)[C@@H]3C)C
• InChI: InChI=1S/C20H26O4/c1-6-11(2)18(21)23-15-8-7-12(3)16-17-14(9-10-20(15,16)5)13(4)19(22)24-17/h6-8,13-17H,3,9-10H2,1-2,4-5H3/b11-6+/t13-,14+,15-,16+,17-,20-/m1/s1
• InChI Key: AOKVPXZYQSAPMF-CFXDCANBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₄
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.18310931 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.90

Synonyms

• Compound STOCK2N-00157
• CHEMBL251250
• AKOS040736478

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	98.65%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.06%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.02%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.68%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.52%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.60%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	86.97%	94.75%
CHEMBL340	P08684	Cytochrome P450 3A4	84.71%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.62%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.54%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.51%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.27%	99.23%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	80.38%	92.95%

Plants that contains it

• Ferula varia

Cross-Links

• PubChem: 40530726
• LOTUS: LTS0076530
• wikiData: Q104915753