[14-Acetyloxy-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-18-yl] 2-methylbutanoate

Details

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Internal ID b00e4ff2-2156-40b1-b643-980c152fa52e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [14-acetyloxy-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-18-yl] 2-methylbutanoate
SMILES (Canonical) CCC(C)C(=O)OC1C23C(CCC4(C2CC(=O)OC4C5=COC=C5)C)C6(C(C(C(C1(C6(O3)O)O)OC(=O)C)(C)C)CC(=O)OC)C
SMILES (Isomeric) CCC(C)C(=O)OC1C23C(CCC4(C2CC(=O)OC4C5=COC=C5)C)C6(C(C(C(C1(C6(O3)O)O)OC(=O)C)(C)C)CC(=O)OC)C
InChI InChI=1S/C34H46O12/c1-9-17(2)26(38)45-28-32-20(10-12-30(6)22(32)15-24(37)44-25(30)19-11-13-42-16-19)31(7)21(14-23(36)41-8)29(4,5)27(43-18(3)35)33(28,39)34(31,40)46-32/h11,13,16-17,20-22,25,27-28,39-40H,9-10,12,14-15H2,1-8H3
InChI Key QOPYHRWNKNBRMM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H46O12
Molecular Weight 646.70 g/mol
Exact Mass 646.29892690 g/mol
Topological Polar Surface Area (TPSA) 168.00 Ų
XlogP 2.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [14-Acetyloxy-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-18-yl] 2-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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.10% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.96% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.80% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.65% 85.14%
CHEMBL2996 Q05655 Protein kinase C delta 95.64% 97.79%
CHEMBL2581 P07339 Cathepsin D 93.74% 98.95%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 92.72% 95.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.99% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.73% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.09% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.97% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.92% 92.62%
CHEMBL221 P23219 Cyclooxygenase-1 85.81% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.75% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.53% 91.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.80% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.59% 100.00%
CHEMBL5028 O14672 ADAM10 83.10% 97.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.29% 82.69%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.55% 83.10%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.37% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.99% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.61% 99.23%

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.
Xylocarpus granatum

Cross-Links

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PubChem 73226709
LOTUS LTS0069832
wikiData Q105225064