1-[10-Hydroxy-4,5-bis(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methoxy-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]chromen-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

Details

• Internal ID: 0fcbe0c8-3b5b-47bf-87c2-a5e99f27d859
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 1-[10-hydroxy-4,5-bis(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methoxy-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]chromen-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
• SMILES (Canonical): COC1=C(C2=C(C3CC(OC(C3C(O2)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O)CCC6=CC=C(C=C6)O)C(=C1)O)C(=O)C=CC7=CC=C(C=C7)O
• SMILES (Isomeric): COC1=C(C2=C(C3CC(OC(C3C(O2)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O)CCC6=CC=C(C=C6)O)C(=C1)O)C(=O)C=CC7=CC=C(C=C7)O
• InChI: InChI=1S/C42H38O9/c1-49-36-23-35(48)37-33-22-32(20-6-24-2-12-28(43)13-3-24)50-40(26-8-16-30(45)17-9-26)38(33)41(27-10-18-31(46)19-11-27)51-42(37)39(36)34(47)21-7-25-4-14-29(44)15-5-25/h2-5,7-19,21,23,32-33,38,40-41,43-46,48H,6,20,22H2,1H3
• InChI Key: UJEBJUQQVRWYAG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₃₈O₉
• Molecular Weight: 686.70 g/mol
• Exact Mass: 686.25158279 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 7.40

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	98.48%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.44%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.24%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.68%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	94.23%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.04%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.61%	94.45%
CHEMBL3194	P02766	Transthyretin	92.46%	90.71%
CHEMBL4208	P20618	Proteasome component C5	92.32%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.66%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.27%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.19%	95.50%
CHEMBL206	P03372	Estrogen receptor alpha	89.08%	97.64%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.55%	93.99%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.61%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.60%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.77%	92.62%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.91%	97.21%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.72%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.60%	86.92%
CHEMBL2581	P07339	Cathepsin D	83.12%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.41%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.25%	100.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.83%	91.71%
CHEMBL2535	P11166	Glucose transporter	80.72%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	80.62%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.50%	97.14%

Plants that contains it

• Alpinia roxburghii

Cross-Links

• PubChem: 73091984
• LOTUS: LTS0135199
• wikiData: Q105273890