Coriandrone E

Details

• Internal ID: 0376021e-9660-4d07-a902-27cc172131c3
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (7S,8R)-8-hydroxy-4-methoxy-7-methyl-7,8-dihydrofuro[2,3-g]isochromen-5-one
• SMILES (Canonical): CC1C(C2=CC3=C(C=CO3)C(=C2C(=O)O1)OC)O
• SMILES (Isomeric): C[C@H]1[C@@H](C2=CC3=C(C=CO3)C(=C2C(=O)O1)OC)O
• InChI: InChI=1S/C13H12O5/c1-6-11(14)8-5-9-7(3-4-17-9)12(16-2)10(8)13(15)18-6/h3-6,11,14H,1-2H3/t6-,11-/m0/s1
• InChI Key: FDLXWTAXBWPMFB-KGFZYKRKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₅
• Molecular Weight: 248.23 g/mol
• Exact Mass: 248.06847348 g/mol
• Topological Polar Surface Area (TPSA): 68.90 Ų
• XlogP: 1.50

Synonyms

• CHEBI:172489
• DTXSID301131732
• (7S,8R)-7,8-Dihydro-8-hydroxy-4-methoxy-7-methyl-5H-furo[2,3-g][2]benzopyran-5-one
• (7S,8R)-8-hydroxy-4-methoxy-7-methyl-7,8-dihydrouro[2,3-g]isochromen-5-one
• 177795-34-5

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	98.69%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.65%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.73%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.76%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.55%	89.00%
CHEMBL2581	P07339	Cathepsin D	92.34%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.43%	86.33%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	89.39%	94.03%
CHEMBL2056	P21728	Dopamine D1 receptor	86.12%	91.00%
CHEMBL2535	P11166	Glucose transporter	85.39%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.27%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.14%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.06%	94.45%

Plants that contains it

• Coriandrum sativum

Cross-Links

• PubChem: 101995282
• LOTUS: LTS0197679
• wikiData: Q104993643