8-[(1R,2S)-1-chloro-2-hydroxy-3-methylbut-3-enyl]-7-methoxychromen-2-one

Details

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Internal ID 22070155-bcfc-4947-a203-0617af7a8a1e
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives
IUPAC Name 8-[(1R,2S)-1-chloro-2-hydroxy-3-methylbut-3-enyl]-7-methoxychromen-2-one
SMILES (Canonical) CC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)Cl)O
SMILES (Isomeric) CC(=C)[C@@H]([C@@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)Cl)O
InChI InChI=1S/C15H15ClO4/c1-8(2)14(18)13(16)12-10(19-3)6-4-9-5-7-11(17)20-15(9)12/h4-7,13-14,18H,1H2,2-3H3/t13-,14+/m1/s1
InChI Key HROGOCUMIJWOHN-KGLIPLIRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H15ClO4
Molecular Weight 294.73 g/mol
Exact Mass 294.0658866 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 2.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-[(1R,2S)-1-chloro-2-hydroxy-3-methylbut-3-enyl]-7-methoxychromen-2-one

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.86% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.99% 94.00%
CHEMBL2581 P07339 Cathepsin D 88.85% 98.95%
CHEMBL1255126 O15151 Protein Mdm4 88.32% 90.20%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.57% 95.56%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 86.33% 85.30%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.33% 86.33%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 83.79% 92.29%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.57% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.22% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 82.18% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.30% 96.09%

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.
Murraya paniculata

Cross-Links

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PubChem 86310291
LOTUS LTS0124689
wikiData Q105032754