Paradisin A

Details

• Internal ID: 2c298e4a-3daa-447b-bafe-00491267e8c9
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens
• IUPAC Name: 4-[(E,6R)-6-hydroxy-7-[(E,3R)-2-hydroxy-2,6-dimethyl-8-(7-oxofuro[3,2-g]chromen-4-yl)oxyoct-6-en-3-yl]oxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-one
• SMILES (Canonical): CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)CCC(C(C)(C)OC(CCC(=CCOC4=C5C=CC(=O)OC5=CC6=C4C=CO6)C)C(C)(C)O)O
• SMILES (Isomeric): C/C(=C\COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/CC[C@H](C(C)(C)O[C@H](CC/C(=C/COC4=C5C=CC(=O)OC5=CC6=C4C=CO6)/C)C(C)(C)O)O
• InChI: InChI=1S/C42H46O11/c1-25(15-19-49-39-27-9-13-37(44)51-33(27)23-31-29(39)17-21-47-31)7-11-35(43)42(5,6)53-36(41(3,4)46)12-8-26(2)16-20-50-40-28-10-14-38(45)52-34(28)24-32-30(40)18-22-48-32/h9-10,13-18,21-24,35-36,43,46H,7-8,11-12,19-20H2,1-6H3/b25-15+,26-16+/t35-,36-/m1/s1
• InChI Key: AGWWNHLHAZTYCS-OBKSYJDZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₄₆O₁₁
• Molecular Weight: 726.80 g/mol
• Exact Mass: 726.30401228 g/mol
• Topological Polar Surface Area (TPSA): 147.00 Ų
• XlogP: 7.70

Synonyms

• FC-726
• UNII-G7D7846X1N
• G7D7846X1N
• 198343-05-4
• 7H-Furo(3,2-g)(1)benzopyran-7-one, 4-(((2E,6R)-6-hydroxy-7-(((1R,4E)-1-(1-hydroxy-1-methylethyl)-4-methyl-6-((7-oxo-7H-furo(3,2-g)(1)benzopyran-4-yl)oxy)-4-hexen-1-yl)oxy)-3,7-dimethyl-2-octen-1-yl)oxy)-
• Q27278889

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	98.67%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	96.33%	94.73%
CHEMBL2581	P07339	Cathepsin D	96.30%	98.95%
CHEMBL2039	P27338	Monoamine oxidase B	94.36%	92.51%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.05%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.66%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.08%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.08%	95.56%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	89.49%	94.03%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.10%	85.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.97%	93.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.88%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.00%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.12%	89.34%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.01%	89.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.47%	96.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.38%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.08%	94.00%

Plants that contains it

• Citrus × aurantium

Cross-Links

• PubChem: 72941753
• LOTUS: LTS0113692
• wikiData: Q27278889