4-(Hydroxymethyl)-5-methyl-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

Details

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Internal ID 1a1346fa-7048-4432-bb54-fc096dab280e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name 4-(hydroxymethyl)-5-methyl-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILES (Canonical) CC1CC2C(C1CO)C(C(=O)O2)COC3C(C(C(C(O3)CO)O)O)O
SMILES (Isomeric) CC1CC2C(C1CO)C(C(=O)O2)COC3C(C(C(C(O3)CO)O)O)O
InChI InChI=1S/C16H26O9/c1-6-2-9-11(7(6)3-17)8(15(22)24-9)5-23-16-14(21)13(20)12(19)10(4-18)25-16/h6-14,16-21H,2-5H2,1H3
InChI Key ZRGFNHKLBRKEOZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C16H26O9
Molecular Weight 362.37 g/mol
Exact Mass 362.15768240 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP -1.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-(Hydroxymethyl)-5-methyl-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

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 95.82% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.03% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.18% 97.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.13% 86.92%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.71% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.63% 85.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.66% 96.95%
CHEMBL5255 O00206 Toll-like receptor 4 84.38% 92.50%
CHEMBL226 P30542 Adenosine A1 receptor 83.68% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.08% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.90% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 80.83% 94.73%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.79% 89.34%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.01% 94.80%

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.
Verbena brasiliensis

Cross-Links

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PubChem 163030590
LOTUS LTS0181872
wikiData Q105381950