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Caesspitenone

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 7129fb66-5e08-4a6e-9962-f42bcbf3ec3f
Taxonomy Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
IUPAC Name (2R)-2-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethylpyran-3-one
SMILES (Canonical) CC1(C=CC(=O)C(O1)(C)C2CCC(C(C2)Br)(C)Cl)C
SMILES (Isomeric) C[C@@]1(CC[C@@H](C[C@@H]1Br)[C@@]2(C(=O)C=CC(O2)(C)C)C)Cl
InChI InChI=1S/C15H22BrClO2/c1-13(2)7-6-12(18)15(4,19-13)10-5-8-14(3,17)11(16)9-10/h6-7,10-11H,5,8-9H2,1-4H3/t10-,11-,14-,15+/m0/s1
InChI Key PXPRNVNJRBIVSF-LWWSYDQCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C15H22BrClO2
Molecular Weight 349.69 g/mol
Exact Mass 348.04917 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 3.60

Synonyms

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CHEMBL524460

2D Structure

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2D Structure of Caesspitenone

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.43% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.43% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.02% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 87.01% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.83% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.73% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.45% 95.89%
CHEMBL1871 P10275 Androgen Receptor 85.28% 96.43%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.40% 96.77%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.68% 97.14%
CHEMBL221 P23219 Cyclooxygenase-1 83.62% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.52% 95.56%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 83.46% 85.30%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 81.76% 88.84%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.25% 94.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.58% 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.
There are no matching plants.

Cross-Links

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PubChem 14314417
LOTUS LTS0137094
wikiData Q105216322