(2S,3S,4S,6S)-3-[(E,3R,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol

Details

• Internal ID: f47fc974-879c-42cd-bf84-29951a319bba
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: (2S,3S,4S,6S)-3-[(E,3R,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol
• SMILES (Canonical): C1C(OC(C(C1O)C(CC(CCC2=CC=C(C=C2)O)O)C=CC3=CC=C(C=C3)O)C4=CC=C(C=C4)O)CCC5=CC=C(C=C5)O
• SMILES (Isomeric): C1[C@@H](O[C@@H]([C@H]([C@H]1O)[C@H](C[C@H](CCC2=CC=C(C=C2)O)O)/C=C/C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)CCC5=CC=C(C=C5)O
• InChI: InChI=1S/C38H42O7/c39-30-13-2-25(3-14-30)1-10-29(23-34(43)19-8-26-4-15-31(40)16-5-26)37-36(44)24-35(22-9-27-6-17-32(41)18-7-27)45-38(37)28-11-20-33(42)21-12-28/h1-7,10-18,20-21,29,34-44H,8-9,19,22-24H2/b10-1+/t29-,34-,35-,36-,37-,38+/m0/s1
• InChI Key: OCGXHNIZNJTINO-VLSFOVKVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₂O₇
• Molecular Weight: 610.70 g/mol
• Exact Mass: 610.29305367 g/mol
• Topological Polar Surface Area (TPSA): 131.00 Ų
• XlogP: 6.80

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	99.21%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.87%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.50%	97.09%
CHEMBL206	P03372	Estrogen receptor alpha	96.88%	97.64%
CHEMBL242	Q92731	Estrogen receptor beta	94.69%	98.35%
CHEMBL233	P35372	Mu opioid receptor	94.15%	97.93%
CHEMBL2581	P07339	Cathepsin D	94.03%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.57%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	90.57%	95.93%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	90.30%	100.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.02%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.85%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.70%	95.89%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.46%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.12%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	86.98%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.33%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.13%	95.89%
CHEMBL236	P41143	Delta opioid receptor	85.32%	99.35%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.07%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.78%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.71%	96.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.56%	90.71%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.94%	91.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.42%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.09%	89.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.86%	85.00%
CHEMBL301	P24941	Cyclin-dependent kinase 2	80.64%	91.23%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.44%	92.88%

Plants that contains it

• Alpinia roxburghii

Cross-Links

• PubChem: 163017223
• LOTUS: LTS0233781
• wikiData: Q105189360