2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-[5-hydroxy-7-(4-hydroxyphenyl)heptyl]phenoxy]oxane-3,4,5-triol

Details

• Internal ID: 3e49d8a3-dd7d-481a-89f4-e3966b5d9a18
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-[5-hydroxy-7-(4-hydroxyphenyl)heptyl]phenoxy]oxane-3,4,5-triol
• SMILES (Canonical): C1C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)CCCCC(CCC4=CC=C(C=C4)O)O)O)O)O)O)(CO)O
• SMILES (Isomeric): C1C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)CCCCC(CCC4=CC=C(C=C4)O)O)O)O)O)O)(CO)O
• InChI: InChI=1S/C30H42O12/c31-16-30(38)17-40-29(27(30)37)39-15-23-24(34)25(35)26(36)28(42-23)41-22-13-8-18(9-14-22)3-1-2-4-20(32)10-5-19-6-11-21(33)12-7-19/h6-9,11-14,20,23-29,31-38H,1-5,10,15-17H2
• InChI Key: LWKTZNWGJCDICZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂O₁₂
• Molecular Weight: 594.60 g/mol
• Exact Mass: 594.26762677 g/mol
• Topological Polar Surface Area (TPSA): 199.00 Ų
• XlogP: 0.80

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	99.34%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	98.14%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.35%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.87%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.45%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.88%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.91%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.86%	95.89%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.10%	94.62%
CHEMBL242	Q92731	Estrogen receptor beta	90.34%	98.35%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	89.75%	94.97%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.40%	94.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.41%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.71%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.50%	95.56%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.31%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.85%	86.92%
CHEMBL4581	P52732	Kinesin-like protein 1	83.39%	93.18%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.16%	97.21%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	83.05%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.98%	86.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.88%	95.83%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.79%	92.94%
CHEMBL2514	O95665	Neurotensin receptor 2	82.65%	100.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.43%	85.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.04%	96.95%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.67%	85.31%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.89%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	80.36%	94.73%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.32%	92.32%

Plants that contains it

• Acer triflorum

Cross-Links

• PubChem: 85130655
• LOTUS: LTS0113776
• wikiData: Q105158372