R-(+)-Marmin-6'-palmitate

Details

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Internal ID c1b4ba8f-5d06-4456-8520-565b0fecc3d7
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives
IUPAC Name [(E,3R)-2-hydroxy-2,6-dimethyl-8-(2-oxochromen-7-yl)oxyoct-6-en-3-yl] hexadecanoate
SMILES (Canonical) CCCCCCCCCCCCCCCC(=O)OC(CCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)C(C)(C)O
SMILES (Isomeric) CCCCCCCCCCCCCCCC(=O)O[C@H](CC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)C(C)(C)O
InChI InChI=1S/C35H54O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33(36)41-32(35(3,4)38)23-19-28(2)25-26-39-30-22-20-29-21-24-34(37)40-31(29)27-30/h20-22,24-25,27,32,38H,5-19,23,26H2,1-4H3/b28-25+/t32-/m1/s1
InChI Key XXIJAXDMARSSBX-KEDDETGJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H54O6
Molecular Weight 570.80 g/mol
Exact Mass 570.39203944 g/mol
Topological Polar Surface Area (TPSA) 82.10 Ų
XlogP 10.80

Synonyms

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CHEMBL2346916
R-(+)-Marmin-6''''-palmitate
BDBM50490810
R-(+)-MARMIN-6''-PALMITATE

2D Structure

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2D Structure of R-(+)-Marmin-6'-palmitate

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
CHEMBL2363065 P03923 Mitochondrial complex I (NADH dehydrogenase) 870 nM
IC50
via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3060 Q9Y345 Glycine transporter 2 99.16% 99.17%
CHEMBL2039 P27338 Monoamine oxidase B 98.82% 92.51%
CHEMBL2581 P07339 Cathepsin D 98.28% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.16% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 97.20% 94.73%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 96.56% 92.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.04% 93.56%
CHEMBL1907 P15144 Aminopeptidase N 90.46% 93.31%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.37% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.86% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.34% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.05% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.76% 89.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.38% 97.29%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 82.73% 85.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.97% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.99% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.75% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.68% 95.56%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.44% 80.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.02% 94.00%

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.
Aegle marmelos

Cross-Links

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PubChem 71584689
LOTUS LTS0172641
wikiData Q105344024