Rivulobirin B

Details

• Internal ID: 19f8b062-dc08-46a3-b506-eb01052558d9
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens > 5-methoxypsoralens
• IUPAC Name: 9-hydroxy-4-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxyfuro[3,2-g]chromen-7-one
• SMILES (Canonical): COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC4=C5C=COC5=C(C6=C4C=CC(=O)O6)O
• SMILES (Isomeric): COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC4=C5C=COC5=C(C6=C4C=CC(=O)O6)O
• InChI: InChI=1S/C23H12O9/c1-27-17-10-2-4-15(25)31-22(10)23(21-12(17)6-9-29-21)32-18-11-3-5-14(24)30-20(11)16(26)19-13(18)7-8-28-19/h2-9,26H,1H3
• InChI Key: QYUOMKFQMCEXAF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₁₂O₉
• Molecular Weight: 432.30 g/mol
• Exact Mass: 432.04813196 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 3.80

Synonyms

• 194145-29-4
• 9-Hydroxy-4-((4-methoxy-7-oxo-7H-furo[3,2-g]chromen-9-yl)oxy)-7H-furo[3,2-g]chromen-7-one
• HY-N1349
• AKOS032961644
• FS-10536
• CS-0016757
• 9-hydroxy-4-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxyfuro[3,2-g]chromen-7-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	97.21%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	96.63%	83.82%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.83%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.30%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.04%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.01%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.91%	99.23%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	87.74%	94.03%
CHEMBL1951	P21397	Monoamine oxidase A	85.64%	91.49%

Plants that contains it

• Heracleum rapula
• Hymenidium rivulorum

Cross-Links

• PubChem: 91885013
• LOTUS: LTS0105388
• wikiData: Q105230676