Sparticolin B

Details

• Internal ID: 6a820cd5-3678-4255-8c82-96a9560257d8
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: (E,4E)-4-(5'-oxospiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-cyclopent-3-ene]-1'-ylidene)but-2-enoic acid
• SMILES (Canonical): C1=CC2=C3C(=C1)OC4(C=CC(=O)C4=CC=CC(=O)O)OC3=CC=C2
• SMILES (Isomeric): C1=CC2=C3C(=C1)OC\4(C=CC(=O)/C4=C\C=C\C(=O)O)OC3=CC=C2
• InChI: InChI=1S/C19H12O5/c20-14-10-11-19(13(14)6-3-9-17(21)22)23-15-7-1-4-12-5-2-8-16(24-19)18(12)15/h1-11H,(H,21,22)/b9-3+,13-6+
• InChI Key: ILFMNYPCSHWMFW-MVWOEZQMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₂O₅
• Molecular Weight: 320.30 g/mol
• Exact Mass: 320.06847348 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 3.10

Synonyms

• CHEMBL4464000

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	95.22%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.87%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	90.82%	89.63%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.00%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.79%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	86.65%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.13%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.65%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.32%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145721245
• LOTUS: LTS0129505
• wikiData: Q105115164