[3-Hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl] 1,3,4-trihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylate

Details

• Internal ID: 35badd39-1fcd-4c97-b355-b5e9d5bb98ca
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens
• IUPAC Name: [3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl] 1,3,4-trihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylate
• SMILES (Canonical): CC(C)(C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)OC(=O)C4(CC(C(C(C4)OC(=O)C=CC5=CC(=C(C=C5)O)OC)O)O)O)O
• SMILES (Isomeric): CC(C)(C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)OC(=O)C4(CC(C(C(C4)OC(=O)C=CC5=CC(=C(C=C5)O)OC)O)O)O)O
• InChI: InChI=1S/C33H34O14/c1-32(2,40)24(16-44-30-28-19(10-11-43-28)13-18-6-9-26(37)47-29(18)30)46-31(39)33(41)14-21(35)27(38)23(15-33)45-25(36)8-5-17-4-7-20(34)22(12-17)42-3/h4-13,21,23-24,27,34-35,38,40-41H,14-16H2,1-3H3
• InChI Key: OLPWNMQCTIHXKY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₃₄O₁₄
• Molecular Weight: 654.60 g/mol
• Exact Mass: 654.19485575 g/mol
• Topological Polar Surface Area (TPSA): 212.00 Ų
• XlogP: 2.30

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	99.82%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.36%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.46%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.90%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.66%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.15%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.07%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.75%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.16%	96.09%
CHEMBL2179	P04062	Beta-glucocerebrosidase	90.43%	85.31%
CHEMBL4040	P28482	MAP kinase ERK2	90.09%	83.82%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.72%	94.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.72%	96.77%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.44%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.33%	92.62%
CHEMBL2581	P07339	Cathepsin D	89.26%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.91%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	88.83%	94.73%
CHEMBL2535	P11166	Glucose transporter	88.40%	98.75%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	87.60%	97.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.30%	91.07%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.93%	99.15%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.79%	96.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.69%	89.62%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	85.95%	98.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.97%	97.09%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.13%	95.83%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.69%	100.00%
CHEMBL4208	P20618	Proteasome component C5	82.61%	90.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.23%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.18%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.77%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.05%	90.71%

Plants that contains it

• Heracleum candicans

Cross-Links

• PubChem: 162992027
• LOTUS: LTS0089023
• wikiData: Q105194090