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Cesputularin E

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 275ce186-1b4e-48eb-98c3-0381509dbf9d
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
IUPAC Name (4E,11S)-6-hydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadeca-1(14),4-dien-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C19H28O2/c1-13-8-9-15-6-5-7-17(19(15,3)4)18(21)12-14(2)11-16(20)10-13/h7,11,15-16,20H,1,5-6,8-10,12H2,2-4H3/b14-11+/t15-,16?/m0/s1
InChI Key JWAJDLYSFBHBSW-ANCIEEHGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C19H28O2
Molecular Weight 288.40 g/mol
Exact Mass 288.208930132 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 3.70

Synonyms

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(1S,7E)-6-hydroxy-8,15,15-trimethyl-4-methylidenebicyclo(9.3.1)pentadeca-7,11-dien-10-one
(1S,7E)-6-hydroxy-8,15,15-trimethyl-4-methylidenebicyclo[9.3.1]pentadeca-7,11-dien-10-one
RefChem:124680
CHEMBL520672

2D Structure

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2D Structure of Cesputularin E

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 93.45% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.72% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.56% 95.56%
CHEMBL2581 P07339 Cathepsin D 91.29% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.05% 97.25%
CHEMBL1871 P10275 Androgen Receptor 88.25% 96.43%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.59% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.74% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.60% 92.94%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.14% 93.03%
CHEMBL4208 P20618 Proteasome component C5 83.64% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.47% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.37% 99.23%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.55% 93.04%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.87% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 80.42% 94.75%

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 10062665
LOTUS LTS0163671
wikiData Q105136044