(R)-(-)-5-bromomellein

Details

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Internal ID 343f70e9-5f76-4390-912b-89ead801c748
Taxonomy Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
IUPAC Name (3R)-5-bromo-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
SMILES (Canonical) CC1CC2=C(C=CC(=C2C(=O)O1)O)Br
SMILES (Isomeric) C[C@@H]1CC2=C(C=CC(=C2C(=O)O1)O)Br
InChI InChI=1S/C10H9BrO3/c1-5-4-6-7(11)2-3-8(12)9(6)10(13)14-5/h2-3,5,12H,4H2,1H3/t5-/m1/s1
InChI Key OAKDFQHJDRFNMW-RXMQYKEDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C10H9BrO3
Molecular Weight 257.08 g/mol
Exact Mass 255.97351 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 3.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (R)-(-)-5-bromomellein

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.11% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.55% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.26% 95.56%
CHEMBL2581 P07339 Cathepsin D 91.49% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.87% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.29% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.63% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 82.91% 94.73%
CHEMBL301 P24941 Cyclin-dependent kinase 2 82.75% 91.23%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.15% 99.15%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 71623280
LOTUS LTS0203004
wikiData Q77309981