[2,4-dihydroxy-3-[(E,1R,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-6-methoxyphenyl]-[(2S,3S,4S,6S)-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-[2-(4-hydroxyphenyl)ethyl]oxan-3-yl]methanone

Details

• Internal ID: 24d9c2fd-82ef-4c7d-8a1b-facea1879dd8
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: [2,4-dihydroxy-3-[(E,1R,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-6-methoxyphenyl]-[(2S,3S,4S,6S)-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-[2-(4-hydroxyphenyl)ethyl]oxan-3-yl]methanone
• SMILES (Canonical): COC1=C(C(=C(C(=C1)O)C(C=CCC(CCC2=CC=C(C=C2)O)O)C3=CC=C(C=C3)O)O)C(=O)C4C(CC(OC4C5=CC=C(C=C5)O)CCC6=CC=C(C=C6)O)C=CC7=CC=C(C=C7)O
• SMILES (Isomeric): COC1=C(C(=C(C(=C1)O)[C@H](/C=C/C[C@H](CCC2=CC=C(C=C2)O)O)C3=CC=C(C=C3)O)O)C(=O)[C@H]4[C@@H](C[C@@H](O[C@@H]4C5=CC=C(C=C5)O)CCC6=CC=C(C=C6)O)/C=C/C7=CC=C(C=C7)O
• InChI: InChI=1S/C54H54O11/c1-64-48-32-47(61)50(46(36-15-26-43(59)27-16-36)4-2-3-39(55)19-6-34-9-22-41(57)23-10-34)53(63)51(48)52(62)49-38(14-5-33-7-20-40(56)21-8-33)31-45(30-13-35-11-24-42(58)25-12-35)65-54(49)37-17-28-44(60)29-18-37/h2,4-5,7-12,14-18,20-29,32,38-39,45-46,49,54-61,63H,3,6,13,19,30-31H2,1H3/b4-2+,14-5+/t38-,39-,45+,46-,49-,54-/m1/s1
• InChI Key: ZSUGETUQFKRFKC-RQFMCWJVSA-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: 10.20

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	99.79%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.17%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.55%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.33%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	96.04%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.49%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.41%	97.09%
CHEMBL2581	P07339	Cathepsin D	94.74%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	93.92%	96.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.26%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.98%	95.56%
CHEMBL3194	P02766	Transthyretin	91.75%	90.71%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	91.58%	97.31%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	91.21%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.45%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.32%	95.50%
CHEMBL2535	P11166	Glucose transporter	89.71%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.61%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.53%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.30%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	88.94%	94.73%
CHEMBL4208	P20618	Proteasome component C5	88.83%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.73%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.71%	97.21%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.22%	92.94%
CHEMBL340	P08684	Cytochrome P450 3A4	85.88%	91.19%
CHEMBL1907	P15144	Aminopeptidase N	85.15%	93.31%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	83.35%	99.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.47%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.75%	95.17%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.62%	85.00%

Plants that contains it

• Alpinia roxburghii

Cross-Links

• PubChem: 162876743
• LOTUS: LTS0150114
• wikiData: Q105382732