Iodovulone Iii

Details

• Internal ID: 668c8585-abab-4d51-97dd-43cd8579ed6b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Clavulones and derivatives
• IUPAC Name: methyl (E,7Z)-7-[(2R)-2-hydroxy-4-iodo-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
• SMILES (Canonical): CCCCCC=CCC1(C=C(C(=O)C1=CC=CCCCC(=O)OC)I)O
• SMILES (Isomeric): CCCCC/C=C\C[C@]\1(C=C(C(=O)/C1=C\C=C\CCCC(=O)OC)I)O
• InChI: InChI=1S/C21H29IO4/c1-3-4-5-6-9-12-15-21(25)16-18(22)20(24)17(21)13-10-7-8-11-14-19(23)26-2/h7,9-10,12-13,16,25H,3-6,8,11,14-15H2,1-2H3/b10-7+,12-9-,17-13+/t21-/m1/s1
• InChI Key: WBVIHDHLOOPYQN-MNSXJSHLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₉IO₄
• Molecular Weight: 472.40 g/mol
• Exact Mass: 472.11106 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 4.90

Synonyms

• CHEMBL465973

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	96.37%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.88%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.25%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.49%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.95%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	90.02%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.09%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.45%	89.34%
CHEMBL230	P35354	Cyclooxygenase-2	87.50%	89.63%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.55%	92.88%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.26%	94.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.04%	96.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.01%	92.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.47%	95.56%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	84.12%	80.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.47%	96.90%
CHEMBL1781	P11387	DNA topoisomerase I	82.90%	97.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.24%	91.81%
CHEMBL5255	O00206	Toll-like receptor 4	81.50%	92.50%
CHEMBL3401	O75469	Pregnane X receptor	80.82%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11225221
• LOTUS: LTS0121948
• wikiData: Q105301088