(2R,3R,4S,5S,6R)-2-[(3S)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol

Details

• Internal ID: 41049121-8720-4f8e-a8ee-4181b36a4278
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(3S)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
• SMILES (Canonical): C1C(C(C(O1)OCC2C(C(C(C(O2)OC(CCCCC3=CC=C(C=C3)O)CCC4=CC=C(C=C4)O)O)O)O)O)(CO)O
• SMILES (Isomeric): C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H](CCCCC3=CC=C(C=C3)O)CCC4=CC=C(C=C4)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(14-9-19-7-12-21(33)13-8-19)4-2-1-3-18-5-10-20(32)11-6-18/h5-8,10-13,22-29,31-38H,1-4,9,14-17H2/t22-,23+,24+,25-,26+,27-,28+,29+,30+/m0/s1
• InChI Key: JLMGCBFIPZDHLZ-ZRAWXLKHSA-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: 1.10

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	99.28%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.72%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.68%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.39%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.52%	95.89%
CHEMBL2581	P07339	Cathepsin D	92.08%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.84%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.47%	94.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.23%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.02%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.15%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.65%	95.56%
CHEMBL242	Q92731	Estrogen receptor beta	85.25%	98.35%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.56%	86.92%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	84.54%	96.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.95%	86.33%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	83.93%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.90%	94.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.60%	94.00%
CHEMBL2514	O95665	Neurotensin receptor 2	82.67%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	82.31%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.75%	97.21%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.87%	95.83%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.78%	92.94%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.70%	85.00%
CHEMBL233	P35372	Mu opioid receptor	80.42%	97.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162965400
• LOTUS: LTS0091924
• wikiData: Q105130889