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Cyclonerodiol

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 07386cc4-a6d7-4fa4-af38-fc014b12fc1e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (1R,2S,3R)-3-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-1,2-dimethylcyclopentan-1-ol
SMILES (Canonical) CC1C(CCC1(C)O)C(C)(CCC=C(C)C)O
SMILES (Isomeric) C[C@H]1[C@@H](CC[C@@]1(C)O)[C@@](C)(CCC=C(C)C)O
InChI InChI=1S/C15H28O2/c1-11(2)7-6-9-15(5,17)13-8-10-14(4,16)12(13)3/h7,12-13,16-17H,6,8-10H2,1-5H3/t12-,13+,14+,15+/m0/s1
InChI Key ZBJPVPFEDGYYBD-GBJTYRQASA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C15H28O2
Molecular Weight 240.38 g/mol
Exact Mass 240.208930132 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 3.20

Synonyms

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28834-06-2
4ZP8FLH4RC
UNII-4ZP8FLH4RC
DTXSID80183022
(1R,2S,3R)-3-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-1,2-dimethylcyclopentan-1-ol
Cyclopentanemethanol, 3-hydroxy-alpha,2,3-trimethyl-alpha-(4-methyl-3-penten-1-yl)-, (alphaR,1R,2S,3R)-
Cyclopentanemethanol, 3-hydroxy-alpha,2,3-trimethyl-alpha-(4-methyl-3-pentenyl)-, (1R-(1alpha(R*),2beta,3beta))-

2D Structure

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2D Structure of Cyclonerodiol

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 97.54% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.21% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.54% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.18% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.58% 97.09%
CHEMBL2581 P07339 Cathepsin D 83.98% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.60% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 82.12% 94.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.89% 92.94%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.83% 91.03%
CHEMBL1902 P62942 FK506-binding protein 1A 80.64% 97.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.61% 86.33%

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 168840
LOTUS LTS0132541
wikiData Q75052923