2-[(6,6-Dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

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Internal ID 9d9235b0-971e-45fd-ad27-8893e715ce5f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1(C2CC=C(C1C2)COC3C(C(C(C(O3)CO)O)O)O)C
SMILES (Isomeric) CC1(C2CC=C(C1C2)COC3C(C(C(C(O3)CO)O)O)O)C
InChI InChI=1S/C16H26O6/c1-16(2)9-4-3-8(10(16)5-9)7-21-15-14(20)13(19)12(18)11(6-17)22-15/h3,9-15,17-20H,4-7H2,1-2H3
InChI Key ATKXBUNPUFHUHF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C16H26O6
Molecular Weight 314.37 g/mol
Exact Mass 314.17293854 g/mol
Topological Polar Surface Area (TPSA) 99.40 Ų
XlogP 0.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(6,6-Dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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 97.87% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.30% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.49% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 84.00% 95.93%
CHEMBL2996 Q05655 Protein kinase C delta 83.04% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.48% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.35% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.08% 99.17%
CHEMBL4208 P20618 Proteasome component C5 81.02% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.79% 94.45%

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.
Rhodiola rosea

Cross-Links

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PubChem 14239317
LOTUS LTS0198616
wikiData Q104918483