Methyl 2-(7-acetyloxy-6-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl)prop-2-enoate

Details

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Internal ID 382420ec-de04-4c7e-96e3-fa96bc19cdba
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name methyl 2-(7-acetyloxy-6-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl)prop-2-enoate
SMILES (Canonical) CC1=CCCC2(C(O2)CC(CCC(C(CC1)OC(=O)C)(C)O)C(=C)C(=O)OC)C
SMILES (Isomeric) CC1=CCCC2(C(O2)CC(CCC(C(CC1)OC(=O)C)(C)O)C(=C)C(=O)OC)C
InChI InChI=1S/C23H36O6/c1-15-8-7-12-23(5)20(29-23)14-18(16(2)21(25)27-6)11-13-22(4,26)19(10-9-15)28-17(3)24/h8,18-20,26H,2,7,9-14H2,1,3-6H3
InChI Key WIUZTEVKBSGUCK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H36O6
Molecular Weight 408.50 g/mol
Exact Mass 408.25118886 g/mol
Topological Polar Surface Area (TPSA) 85.40 Ų
XlogP 3.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 2-(7-acetyloxy-6-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl)prop-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 98.64% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.41% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.34% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.17% 95.56%
CHEMBL5028 O14672 ADAM10 87.13% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.48% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 86.03% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.41% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.08% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.98% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.53% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.74% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.51% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.49% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.31% 85.14%
CHEMBL4208 P20618 Proteasome component C5 80.69% 90.00%
CHEMBL230 P35354 Cyclooxygenase-2 80.60% 89.63%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 75041752
LOTUS LTS0224997
wikiData Q105306546