1-[2,4-Dihydroxy-3-[3-[5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

Details

• Internal ID: a9622a39-a3ba-4788-8534-c943855034b9
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 1-[2,4-dihydroxy-3-[3-[5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
• SMILES (Canonical): COC1=C(C(=C(C(=C1)O)C2CC(OC(C2C(C=CCC(CCC3=CC=C(C=C3)O)O)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O)CCC6=CC=C(C=C6)O)O)C(=O)C=CC7=CC=C(C=C7)O
• SMILES (Isomeric): COC1=C(C(=C(C(=C1)O)C2CC(OC(C2C(C=CCC(CCC3=CC=C(C=C3)O)O)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O)CCC6=CC=C(C=C6)O)O)C(=O)C=CC7=CC=C(C=C7)O
• InChI: InChI=1S/C54H54O11/c1-64-49-32-48(62)51(53(63)52(49)47(61)30-13-35-10-23-41(58)24-11-35)46-31-44(29-12-34-8-21-40(57)22-9-34)65-54(37-16-27-43(60)28-17-37)50(46)45(36-14-25-42(59)26-15-36)4-2-3-38(55)18-5-33-6-19-39(56)20-7-33/h2,4,6-11,13-17,19-28,30,32,38,44-46,50,54-60,62-63H,3,5,12,18,29,31H2,1H3
• InChI Key: HIWNJCMWCICIHA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₅₄O₁₁
• Molecular Weight: 879.00 g/mol
• Exact Mass: 878.36661253 g/mol
• Topological Polar Surface Area (TPSA): 197.00 Ų
• XlogP: 10.30

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	99.62%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.41%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	98.17%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.35%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.73%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.52%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.05%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	94.11%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.72%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.19%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.58%	85.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.51%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.51%	93.99%
CHEMBL3401	O75469	Pregnane X receptor	89.66%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.24%	89.00%
CHEMBL3194	P02766	Transthyretin	88.85%	90.71%
CHEMBL2535	P11166	Glucose transporter	88.44%	98.75%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	86.97%	85.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.79%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.56%	95.89%
CHEMBL206	P03372	Estrogen receptor alpha	86.44%	97.64%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	86.42%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.50%	90.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.15%	89.62%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.82%	96.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.44%	92.94%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	83.61%	97.31%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.41%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	83.28%	91.49%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.08%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.78%	92.62%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.12%	92.88%
CHEMBL4208	P20618	Proteasome component C5	81.85%	90.00%

Plants that contains it

• Alpinia roxburghii

Cross-Links

• PubChem: 85084677
• LOTUS: LTS0241226
• wikiData: Q105029076