2-(Hydroxymethyl)-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methoxy]oxane-3,4,5-triol

Details

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Internal ID 35ccabc0-933c-4a56-8bf3-fa8496e06369
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name 2-(hydroxymethyl)-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methoxy]oxane-3,4,5-triol
SMILES (Canonical) CC(=C)C1CCC(=CC1)COC2C(C(C(C(O2)CO)O)O)O
SMILES (Isomeric) CC(=C)C1CCC(=CC1)COC2C(C(C(C(O2)CO)O)O)O
InChI InChI=1S/C16H26O6/c1-9(2)11-5-3-10(4-6-11)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h3,11-20H,1,4-8H2,2H3
InChI Key YUTAFQVKXLDYFG-UHFFFAOYSA-N
Popularity 4 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 0.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(Hydroxymethyl)-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methoxy]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 98.06% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.66% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.51% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 90.50% 95.93%
CHEMBL2581 P07339 Cathepsin D 88.87% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.82% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 85.26% 83.82%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.58% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.92% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.33% 96.61%
CHEMBL3401 O75469 Pregnane X receptor 82.99% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.60% 97.25%

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.
Perilla frutescens

Cross-Links

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PubChem 73745655
LOTUS LTS0043500
wikiData Q105364932