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(2S,4aS,5R,8aR)-5,6-bis(hydroxymethyl)-1,1,4a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol

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 3ad33a0c-77f3-40a8-b0db-50ee70d461ff
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
IUPAC Name (2S,4aS,5R,8aR)-5,6-bis(hydroxymethyl)-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H26O3/c1-14(2)12-5-4-10(8-16)11(9-17)15(12,3)7-6-13(14)18/h4,11-13,16-18H,5-9H2,1-3H3/t11-,12-,13-,15+/m0/s1
InChI Key FLJVCTAWIDPKTG-PWNZVWSESA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C15H26O3
Molecular Weight 254.36 g/mol
Exact Mass 254.18819469 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 1.10

Synonyms

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(2S,4aS,5R,8aR)-5,6-bis(hydroxymethyl)-1,1,4a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol
(1R,4aR,6S,8aS)-1,4,4a,5,6,7,8,8a-Octahydro-6-hydroxy-5,5,8a-trimethyl-1,2-naphthalenedimethanol

2D Structure

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2D Structure of (2S,4aS,5R,8aR)-5,6-bis(hydroxymethyl)-1,1,4a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.27% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 92.53% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.48% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.27% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.26% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.06% 97.25%
CHEMBL2581 P07339 Cathepsin D 84.85% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.47% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.45% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 83.00% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.75% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.05% 96.61%

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 11299797
LOTUS LTS0078833
wikiData Q104997174