[(1R,2R,5S)-2-[(1S)-4-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]-2-oxocyclopent-3-en-1-yl]-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate

Details

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Internal ID ccf977e7-76dd-4c1c-a50e-ffb3d8cf2b77
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
IUPAC Name [(1R,2R,5S)-2-[(1S)-4-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]-2-oxocyclopent-3-en-1-yl]-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate
SMILES (Canonical) CC(=O)OCC1(CCC2C1(O2)C)C3CC(=CC3=O)C(C)(COC(=O)C)O
SMILES (Isomeric) CC(=O)OC[C@@]1(CC[C@H]2[C@@]1(O2)C)[C@@H]3CC(=CC3=O)[C@](C)(COC(=O)C)O
InChI InChI=1S/C19H26O7/c1-11(20)24-9-17(3,23)13-7-14(15(22)8-13)19(10-25-12(2)21)6-5-16-18(19,4)26-16/h8,14,16,23H,5-7,9-10H2,1-4H3/t14-,16+,17+,18+,19+/m1/s1
InChI Key LTORKLXEGAHTJM-RFZNHBKKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H26O7
Molecular Weight 366.40 g/mol
Exact Mass 366.16785316 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP -0.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,5S)-2-[(1S)-4-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]-2-oxocyclopent-3-en-1-yl]-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate

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 99.07% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.81% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.43% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.01% 85.14%
CHEMBL2581 P07339 Cathepsin D 92.26% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.19% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.97% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.94% 86.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.26% 93.04%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.59% 95.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.87% 100.00%
CHEMBL5028 O14672 ADAM10 82.94% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.89% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.68% 97.28%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.12% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.70% 92.62%

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.
Siparuna pauciflora

Cross-Links

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PubChem 162975745
LOTUS LTS0062102
wikiData Q105157072