[(1R,2S,4S,5R,6S,7R,8S,9R)-5-hydroxy-3,3,7,9-tetramethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (Z)-2-methylbut-2-enoate

Details

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Internal ID b584da8f-9c57-42bc-b659-f17a1c675045
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [(1R,2S,4S,5R,6S,7R,8S,9R)-5-hydroxy-3,3,7,9-tetramethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (Z)-2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C(C(C2(C3C(CC(=O)C2C3C1(C)C)C)C)OC(=O)C(=CC)C)O
SMILES (Isomeric) C/C=C(/C)\C(=O)O[C@@H]1[C@@H]([C@H](C([C@H]2[C@H]3[C@@]1([C@@H]2C(=O)C[C@H]3C)C)(C)C)OC(=O)/C(=C\C)/C)O
InChI InChI=1S/C25H36O6/c1-9-12(3)22(28)30-20-19(27)21(31-23(29)13(4)10-2)25(8)16-14(5)11-15(26)17(25)18(16)24(20,6)7/h9-10,14,16-21,27H,11H2,1-8H3/b12-9-,13-10-/t14-,16+,17-,18+,19-,20-,21-,25-/m1/s1
InChI Key SZMNSNNCTHEFOE-QSYXKMSWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H36O6
Molecular Weight 432.50 g/mol
Exact Mass 432.25118886 g/mol
Topological Polar Surface Area (TPSA) 89.90 Ų
XlogP 4.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2S,4S,5R,6S,7R,8S,9R)-5-hydroxy-3,3,7,9-tetramethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (Z)-2-methylbut-2-enoate

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 98.00% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.76% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.73% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.49% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.21% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.80% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.11% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 82.79% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.29% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.02% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.98% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.86% 89.34%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.64% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.04% 93.00%

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.
Stevia connata
Stevia serrata

Cross-Links

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PubChem 163026177
LOTUS LTS0211914
wikiData Q105264253