(1S,2S,3S,5R,11S)-2-hydroxy-5-methyl-9,14-dimethylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-13-one

Details

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Internal ID dbbe8a91-d8bb-4a29-addd-ca7967de5268
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name (1S,2S,3S,5R,11S)-2-hydroxy-5-methyl-9,14-dimethylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-13-one
SMILES (Canonical) CC12CCCC(=C)CC3C(C(C1O2)O)C(=C)C(=O)O3
SMILES (Isomeric) C[C@@]12CCCC(=C)C[C@H]3[C@H]([C@@H]([C@@H]1O2)O)C(=C)C(=O)O3
InChI InChI=1S/C15H20O4/c1-8-5-4-6-15(3)13(19-15)12(16)11-9(2)14(17)18-10(11)7-8/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12-,13-,15+/m0/s1
InChI Key LZDOEHZQRDPRNX-WHRXGGIHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H20O4
Molecular Weight 264.32 g/mol
Exact Mass 264.13615911 g/mol
Topological Polar Surface Area (TPSA) 59.10 Ų
XlogP 1.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,3S,5R,11S)-2-hydroxy-5-methyl-9,14-dimethylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-13-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 95.51% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.99% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.83% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.71% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.68% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.62% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.77% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.72% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.46% 95.89%
CHEMBL2581 P07339 Cathepsin D 84.18% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.51% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 83.23% 90.17%
CHEMBL1902 P62942 FK506-binding protein 1A 82.65% 97.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.39% 89.00%

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.
Mikania goyazensis

Cross-Links

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PubChem 101710311
LOTUS LTS0270687
wikiData Q105159792