3-[(E)-2-[(1R,4aS,8aR)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethenyl]furan

Details

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Internal ID 14960324-3b8e-40ae-b6e3-694cd105bfb2
Taxonomy Organoheterocyclic compounds > Heteroaromatic compounds
IUPAC Name 3-[(E)-2-[(1R,4aS,8aR)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethenyl]furan
SMILES (Canonical) CC1(CCCC2(C1CCCC2C=CC3=COC=C3)C)C
SMILES (Isomeric) C[C@]12CCCC([C@@H]1CCC[C@@H]2/C=C/C3=COC=C3)(C)C
InChI InChI=1S/C19H28O/c1-18(2)11-5-12-19(3)16(6-4-7-17(18)19)9-8-15-10-13-20-14-15/h8-10,13-14,16-17H,4-7,11-12H2,1-3H3/b9-8+/t16-,17+,19-/m1/s1
InChI Key STILUCCUBLROHD-HPRQGZMESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H28O
Molecular Weight 272.40 g/mol
Exact Mass 272.214015512 g/mol
Topological Polar Surface Area (TPSA) 13.10 Ų
XlogP 6.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[(E)-2-[(1R,4aS,8aR)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethenyl]furan

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 96.07% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.57% 97.09%
CHEMBL2039 P27338 Monoamine oxidase B 90.94% 92.51%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.61% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.35% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.61% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.84% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.23% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.14% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 82.45% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.17% 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.
Hedychium villosum

Cross-Links

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PubChem 163189384
LOTUS LTS0129261
wikiData Q105260268