(1R,2R)-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]-3-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]propane-1,2-diol

Details

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Internal ID ca786511-18f1-4af3-85ff-d6d146d86306
Taxonomy Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives
IUPAC Name (1R,2R)-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]-3-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]propane-1,2-diol
SMILES (Canonical) C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)OCC(C(C3=CC(=C(C=C3)O)C4=C(C=CC(=C4)CC=C)O)O)O
SMILES (Isomeric) C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)OC[C@H]([C@@H](C3=CC(=C(C=C3)O)C4=C(C=CC(=C4)CC=C)O)O)O
InChI InChI=1S/C36H36O6/c1-4-7-23-10-14-31(37)27(18-23)29-21-26(13-16-33(29)39)36(41)34(40)22-42-35-17-12-25(9-6-3)20-30(35)28-19-24(8-5-2)11-15-32(28)38/h4-6,10-21,34,36-41H,1-3,7-9,22H2/t34-,36-/m1/s1
InChI Key FVWZTCBBMRXVFJ-QZCRLSDHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H36O6
Molecular Weight 564.70 g/mol
Exact Mass 564.25118886 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 7.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2R)-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]-3-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]propane-1,2-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL1951 P21397 Monoamine oxidase A 97.34% 91.49%
CHEMBL2581 P07339 Cathepsin D 95.72% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.24% 91.11%
CHEMBL3492 P49721 Proteasome Macropain subunit 93.13% 90.24%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.01% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.47% 99.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.27% 95.17%
CHEMBL4208 P20618 Proteasome component C5 90.56% 90.00%
CHEMBL1255126 O15151 Protein Mdm4 90.05% 90.20%
CHEMBL240 Q12809 HERG 89.11% 89.76%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 88.33% 83.57%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.84% 99.15%
CHEMBL3194 P02766 Transthyretin 87.07% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 86.38% 94.73%
CHEMBL210 P07550 Beta-2 adrenergic receptor 86.28% 96.90%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.72% 97.21%
CHEMBL2535 P11166 Glucose transporter 85.37% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.32% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.52% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.44% 96.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.30% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.36% 95.56%
CHEMBL3902 P09211 Glutathione S-transferase Pi 81.71% 93.81%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.70% 96.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 80.13% 95.34%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Magnolia officinalis

Cross-Links

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PubChem 162872262
LOTUS LTS0151196
wikiData Q105367355