3-[3-[5-(2,3-Dihydroxypropyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enal

Details

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Internal ID 01c18c4b-bbf5-4c85-803b-762081b754bb
Taxonomy Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives
IUPAC Name 3-[3-[5-(2,3-dihydroxypropyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enal
SMILES (Canonical) C1=CC(=C(C=C1CC(CO)O)C2=C(C=CC(=C2)C=CC=O)O)O
SMILES (Isomeric) C1=CC(=C(C=C1CC(CO)O)C2=C(C=CC(=C2)C=CC=O)O)O
InChI InChI=1S/C18H18O5/c19-7-1-2-12-3-5-17(22)15(9-12)16-10-13(4-6-18(16)23)8-14(21)11-20/h1-7,9-10,14,20-23H,8,11H2
InChI Key NHIYVGKMRUPRNM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H18O5
Molecular Weight 314.30 g/mol
Exact Mass 314.11542367 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP 1.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[3-[5-(2,3-Dihydroxypropyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enal

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 98.04% 91.49%
CHEMBL2581 P07339 Cathepsin D 95.61% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.68% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.75% 95.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 90.80% 91.71%
CHEMBL3194 P02766 Transthyretin 90.47% 90.71%
CHEMBL3492 P49721 Proteasome Macropain subunit 90.46% 90.24%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.86% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.76% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.59% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.50% 96.09%
CHEMBL4208 P20618 Proteasome component C5 85.70% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 85.34% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.84% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.17% 89.00%

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 78385234
LOTUS LTS0270325
wikiData Q105179396