[(1R,2R,4aR,8aR)-1-hydroxy-4,4a-dimethyl-1-propan-2-yl-2,5,6,7,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate

Details

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Internal ID 8d831e95-49aa-40ba-b0bf-428493d8066c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
IUPAC Name [(1R,2R,4aR,8aR)-1-hydroxy-4,4a-dimethyl-1-propan-2-yl-2,5,6,7,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C=C(C2(CCCCC2C1(C(C)C)O)C)C
SMILES (Isomeric) C/C=C(/C)\C(=O)O[C@@H]1C=C([C@@]2(CCCC[C@H]2[C@@]1(C(C)C)O)C)C
InChI InChI=1S/C20H32O3/c1-7-14(4)18(21)23-17-12-15(5)19(6)11-9-8-10-16(19)20(17,22)13(2)3/h7,12-13,16-17,22H,8-11H2,1-6H3/b14-7-/t16-,17-,19+,20-/m1/s1
InChI Key NXPBEWQMSGGADR-XPYIYTLYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H32O3
Molecular Weight 320.50 g/mol
Exact Mass 320.23514488 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 4.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,4aR,8aR)-1-hydroxy-4,4a-dimethyl-1-propan-2-yl-2,5,6,7,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate

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 95.80% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.27% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.05% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.39% 97.25%
CHEMBL2581 P07339 Cathepsin D 91.26% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.73% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.70% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.00% 95.89%
CHEMBL4072 P07858 Cathepsin B 86.76% 93.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.14% 97.09%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 85.72% 92.95%
CHEMBL340 P08684 Cytochrome P450 3A4 85.55% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.01% 93.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.97% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.92% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 83.39% 94.75%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.96% 82.69%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.90% 94.62%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.42% 95.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.71% 100.00%

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.
Linum salsoloides

Cross-Links

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PubChem 163029834
LOTUS LTS0126636
wikiData Q105187271