5-[3,4-Dihydroxy-5-[2-[4-hydroxy-3-[4-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenyl]ethyl]phenyl]-3-[2-[4-hydroxy-3-[4-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2-diol

Details

• Internal ID: 431c4483-c467-4e89-a59a-c9725adbf937
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 5-[3,4-dihydroxy-5-[2-[4-hydroxy-3-[4-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenyl]ethyl]phenyl]-3-[2-[4-hydroxy-3-[4-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2-diol
• SMILES (Canonical): C1=CC(=CC(=C1)O)CCC2=CC=C(C=C2)OC3=C(C=CC(=C3)CCC4=C(C(=CC(=C4)C5=CC(=C(C(=C5)O)O)CCC6=CC(=C(C=C6)O)OC7=CC=C(C=C7)CCC8=CC(=CC=C8)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC(=C1)O)CCC2=CC=C(C=C2)OC3=C(C=CC(=C3)CCC4=C(C(=CC(=C4)C5=CC(=C(C(=C5)O)O)CCC6=CC(=C(C=C6)O)OC7=CC=C(C=C7)CCC8=CC(=CC=C8)O)O)O)O
• InChI: InChI=1S/C56H50O10/c57-45-5-1-3-37(27-45)9-7-35-13-21-47(22-14-35)65-53-29-39(17-25-49(53)59)11-19-41-31-43(33-51(61)55(41)63)44-32-42(56(64)52(62)34-44)20-12-40-18-26-50(60)54(30-40)66-48-23-15-36(16-24-48)8-10-38-4-2-6-46(58)28-38/h1-6,13-18,21-34,57-64H,7-12,19-20H2
• InChI Key: ZEBPYHYPTBPHPP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₅₀O₁₀
• Molecular Weight: 883.00 g/mol
• Exact Mass: 882.34039779 g/mol
• Topological Polar Surface Area (TPSA): 180.00 Ų
• XlogP: 12.60

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
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	99.36%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.15%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	97.66%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.52%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.89%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.37%	95.17%
CHEMBL2581	P07339	Cathepsin D	93.24%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.08%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.00%	94.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	91.30%	91.71%
CHEMBL2424	Q04760	Glyoxalase I	90.73%	91.67%
CHEMBL3194	P02766	Transthyretin	90.14%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.10%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.91%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.99%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.81%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.61%	96.95%
CHEMBL2535	P11166	Glucose transporter	85.02%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.69%	95.89%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	84.48%	94.01%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.38%	92.62%
CHEMBL1255126	O15151	Protein Mdm4	83.59%	90.20%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	83.56%	83.57%
CHEMBL1907	P15144	Aminopeptidase N	83.18%	93.31%
CHEMBL4208	P20618	Proteasome component C5	82.66%	90.00%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	82.06%	100.00%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	81.37%	91.43%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.35%	99.18%
CHEMBL240	Q12809	HERG	81.19%	89.76%
CHEMBL3761	Q9HCG7	Beta-glucosidase	81.00%	99.00%
CHEMBL226	P30542	Adenosine A1 receptor	80.68%	95.93%

Plants that contains it

• Pellia epiphylla

Cross-Links

• PubChem: 101712299
• LOTUS: LTS0158664
• wikiData: Q105373072