Coriandrone A

Details

• Internal ID: 77fba08d-e734-4baf-9091-c63263728a66
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: 2-(2-hydroxypropan-2-yl)-4-methoxy-7-methyl-2,3,6,7-tetrahydrofuro[3,2-h]isochromen-9-one
• SMILES (Canonical): CC1CC2=CC(=C3CC(OC3=C2C(=O)O1)C(C)(C)O)OC
• SMILES (Isomeric): CC1CC2=CC(=C3CC(OC3=C2C(=O)O1)C(C)(C)O)OC
• InChI: InChI=1S/C16H20O5/c1-8-5-9-6-11(19-4)10-7-12(16(2,3)18)21-14(10)13(9)15(17)20-8/h6,8,12,18H,5,7H2,1-4H3
• InChI Key: QBALHQFWXZYTDM-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₅
• Molecular Weight: 292.33 g/mol
• Exact Mass: 292.13107373 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 2.20

Synonyms

• 2-(2-hydroxypropan-2-yl)-4-methoxy-7-methyl-2,3,6,7-tetrahydrofuro[3,2-h]isochromen-9-one
• 139906-03-9
• CHEBI:174777
• AKOS040735885
• 2-(2-hydroxypropan-2-yl)-4-methoxy-7-methyl-2,3,6,7-tetrahydrouro[3,2-h]isochromen-9-one

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	97.73%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.86%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.69%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.05%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.62%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	87.20%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.36%	97.25%
CHEMBL2535	P11166	Glucose transporter	86.24%	98.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.10%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.34%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.87%	96.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.55%	91.07%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.85%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.94%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.82%	99.17%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.69%	100.00%
CHEMBL2581	P07339	Cathepsin D	81.37%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.00%	94.45%

Plants that contains it

• Coriandrum sativum
• Ipomoea nil

Cross-Links

• PubChem: 131752231
• LOTUS: LTS0141747
• wikiData: Q105253780