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Isoacorone

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 d7567862-8846-4018-9c36-6befb1d2c183
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
IUPAC Name (1S,4R,5S,8S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]decane-3,9-dione
SMILES (Canonical) CC1CCC2(CC1=O)C(CC(=O)C2C(C)C)C
SMILES (Isomeric) C[C@H]1CC[C@]2(CC1=O)[C@H](CC(=O)[C@@H]2C(C)C)C
InChI InChI=1S/C15H24O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h9-11,14H,5-8H2,1-4H3/t10-,11-,14-,15-/m0/s1
InChI Key AGUISGUERLMHFF-GVARAGBVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24O2
Molecular Weight 236.35 g/mol
Exact Mass 236.177630004 g/mol
Topological Polar Surface Area (TPSA) 34.10 Ų
XlogP 2.90

Synonyms

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Isoacorone
6168-64-5
EINECS 228-206-8
NSC 147746
DTXSID601318383
(1R-(1alpha,4beta,5beta,8S*))-1-Isopropyl-4,8-dimethylspiro(4.5)decane-2,7-dione
Spiro(4.5)decane-2,7-dione, 4,8-dimethyl-1-(1-methylethyl)-, (1R-(1alpha,4beta,5beta(S*)))-

2D Structure

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2D Structure of Isoacorone

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 97.89% 97.25%
CHEMBL2581 P07339 Cathepsin D 92.99% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.15% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.83% 96.38%
CHEMBL299 P17252 Protein kinase C alpha 87.81% 98.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.45% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.30% 97.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.07% 93.04%
CHEMBL1902 P62942 FK506-binding protein 1A 83.75% 97.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.14% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.24% 90.71%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.09% 93.40%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.24% 82.69%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 81.13% 86.00%

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.
Acorus calamus

Cross-Links

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PubChem 11402120
LOTUS LTS0081675
wikiData Q104912054