5-Formylxanthotoxol

Details

• Internal ID: ee49f1ad-1eb1-44b3-acb0-954d32b4f4d9
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens > 8-hydroxypsoralens
• IUPAC Name: 9-hydroxy-7-oxofuro[3,2-g]chromene-4-carbaldehyde
• SMILES (Canonical): C1=CC(=O)OC2=C(C3=C(C=CO3)C(=C21)C=O)O
• SMILES (Isomeric): C1=CC(=O)OC2=C(C3=C(C=CO3)C(=C21)C=O)O
• InChI: InChI=1S/C12H6O5/c13-5-8-6-1-2-9(14)17-12(6)10(15)11-7(8)3-4-16-11/h1-5,15H
• InChI Key: JZLIADGKTKXZFY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₆O₅
• Molecular Weight: 230.17 g/mol
• Exact Mass: 230.02152329 g/mol
• Topological Polar Surface Area (TPSA): 76.70 Ų
• XlogP: 1.40

Synonyms

There are no found synonyms.

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
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	97.52%	98.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.65%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.67%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.57%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.81%	89.00%
CHEMBL2581	P07339	Cathepsin D	88.81%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.21%	99.23%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.16%	83.57%
CHEMBL3401	O75469	Pregnane X receptor	81.80%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.53%	94.45%

Plants that contains it

• Cnidium monnieri
• Torilis japonica

Cross-Links

• PubChem: 10585521
• NPASS: NPC135154
• LOTUS: LTS0210942
• wikiData: Q105137459