(2S,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,8a-hexahydronaphthalen-2-ol

Details

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Internal ID 8759aaba-d194-458c-8aef-6c581dabbdb1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
IUPAC Name (2S,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,8a-hexahydronaphthalen-2-ol
SMILES (Canonical) CC1=CCCC2(C1CC(CC2)(C(C)C)O)C
SMILES (Isomeric) CC1=CCC[C@]2([C@H]1C[C@@](CC2)(C(C)C)O)C
InChI InChI=1S/C15H26O/c1-11(2)15(16)9-8-14(4)7-5-6-12(3)13(14)10-15/h6,11,13,16H,5,7-10H2,1-4H3/t13-,14+,15-/m0/s1
InChI Key XODMCSWLHUKKPW-ZNMIVQPWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H26O
Molecular Weight 222.37 g/mol
Exact Mass 222.198365449 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 3.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,8a-hexahydronaphthalen-2-ol

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 96.67% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.53% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.88% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.80% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.50% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 84.34% 90.17%
CHEMBL4208 P20618 Proteasome component C5 83.04% 90.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.46% 90.24%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 82.08% 85.30%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.25% 95.56%
CHEMBL2581 P07339 Cathepsin D 80.40% 98.95%

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.
Chiloscyphus polyanthos

Cross-Links

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PubChem 15786170
LOTUS LTS0078975
wikiData Q105337709