[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate

Details

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Internal ID 555efa59-7126-4ca5-982b-248fa66b9027
Taxonomy Alkaloids and derivatives
IUPAC Name [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
SMILES (Canonical) CC(C(C(=O)OCC1=CCN2C1C(CC2)O)(C(C)(C)O)O)OC
SMILES (Isomeric) C[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)(C(C)(C)O)O)OC
InChI InChI=1S/C16H27NO6/c1-10(22-4)16(21,15(2,3)20)14(19)23-9-11-5-7-17-8-6-12(18)13(11)17/h5,10,12-13,18,20-21H,6-9H2,1-4H3/t10-,12+,13-,16-/m1/s1
InChI Key ZNEMYFCJOCCUJN-QZDOHJIMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C16H27NO6
Molecular Weight 329.39 g/mol
Exact Mass 329.18383758 g/mol
Topological Polar Surface Area (TPSA) 99.50 Ų
XlogP -1.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.21% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.75% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.64% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.73% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.60% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.30% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.97% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.74% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.29% 100.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.14% 90.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.42% 95.89%

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.
Heliotropium europaeum

Cross-Links

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PubChem 101967140
LOTUS LTS0069102
wikiData Q105380009