5-(hydroxymethyl)-3-(2-hydroxypropan-2-yl)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol

Details

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Internal ID 71677e37-56ac-4e9e-9d3c-1aedac1f9e03
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
IUPAC Name 5-(hydroxymethyl)-3-(2-hydroxypropan-2-yl)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol
SMILES (Canonical) CC1(CC(CC2C1CCCC2CO)C(C)(C)O)O
SMILES (Isomeric) CC1(CC(CC2C1CCCC2CO)C(C)(C)O)O
InChI InChI=1S/C15H28O3/c1-14(2,17)11-7-12-10(9-16)5-4-6-13(12)15(3,18)8-11/h10-13,16-18H,4-9H2,1-3H3
InChI Key QLHOUCFDWXXRGF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H28O3
Molecular Weight 256.38 g/mol
Exact Mass 256.20384475 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 1.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-(hydroxymethyl)-3-(2-hydroxypropan-2-yl)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-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 99.18% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.63% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.51% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 93.13% 97.79%
CHEMBL206 P03372 Estrogen receptor alpha 91.33% 97.64%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.20% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 89.79% 95.93%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.69% 92.94%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.00% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.70% 100.00%
CHEMBL2581 P07339 Cathepsin D 86.02% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.26% 91.11%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.81% 86.92%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 84.33% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.23% 89.34%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.47% 93.04%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.45% 97.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.16% 96.61%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.85% 100.00%
CHEMBL1871 P10275 Androgen Receptor 80.62% 96.43%

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.
Daucus carota

Cross-Links

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PubChem 162938995
LOTUS LTS0153796
wikiData Q105223589