9-[[9'-[2-Hydroxy-3-methyl-3-[3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybut-3-en-2-yl]oxybutoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one

Details

• Internal ID: cdd8d6ca-d9dc-45e0-87d5-770911c5c1f0
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens
• IUPAC Name: 9-[[9'-[2-hydroxy-3-methyl-3-[3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybut-3-en-2-yl]oxybutoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one
• SMILES (Canonical): CC(=C)C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)OC(C)(C)C(COC4=C5C(=CC6=C4OC7(C=C6)OC(C(O7)(C)C)COC8=C9C(=CC1=C8OC=C1)C=CC(=O)O9)C=CO5)O
• SMILES (Isomeric): CC(=C)C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)OC(C)(C)C(COC4=C5C(=CC6=C4OC7(C=C6)OC(C(O7)(C)C)COC8=C9C(=CC1=C8OC=C1)C=CC(=O)O9)C=CO5)O
• InChI: InChI=1S/C48H42O15/c1-25(2)32(22-55-43-37-29(12-16-52-37)19-26-7-9-35(50)58-40(26)43)60-46(3,4)33(49)23-56-45-39-31(14-18-54-39)21-28-11-15-48(62-42(28)45)61-34(47(5,6)63-48)24-57-44-38-30(13-17-53-38)20-27-8-10-36(51)59-41(27)44/h7-21,32-34,49H,1,22-24H2,2-6H3
• InChI Key: NTWDPJZQXCEWOS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₄₂O₁₅
• Molecular Weight: 858.80 g/mol
• Exact Mass: 858.25237063 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: 8.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.40%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.07%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	98.78%	83.82%
CHEMBL2581	P07339	Cathepsin D	97.02%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	95.72%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.10%	94.00%
CHEMBL240	Q12809	HERG	93.87%	89.76%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.06%	94.45%
CHEMBL1914	P06276	Butyrylcholinesterase	91.80%	95.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.76%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.52%	99.23%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.01%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.81%	97.21%
CHEMBL2039	P27338	Monoamine oxidase B	90.80%	92.51%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.71%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.98%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.05%	99.17%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	88.28%	95.71%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	87.91%	92.29%
CHEMBL1937	Q92769	Histone deacetylase 2	87.05%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	87.02%	94.73%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	86.60%	100.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	85.53%	89.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.35%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.68%	93.04%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	83.81%	85.49%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.60%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.49%	97.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.37%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.26%	86.33%
CHEMBL4208	P20618	Proteasome component C5	81.16%	90.00%
CHEMBL3524	P56524	Histone deacetylase 4	81.07%	92.97%
CHEMBL4581	P52732	Kinesin-like protein 1	80.17%	93.18%

Plants that contains it

• Heracleum candicans

Cross-Links

• PubChem: 85254796
• LOTUS: LTS0214476
• wikiData: Q105185697