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[5-(Furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-propan-2-yl-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID bbb26e49-b476-40ec-be0c-31cfa3efb432
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-propan-2-yl-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C2(CC3(C1(C4C56C7=CC(=O)OC(C7(CCC5(C3(C2CC(=O)OC)C)OC(O4)(O6)C(C)C)C)C8=COC=C8)O)O)C
SMILES (Isomeric) CC=C(C)C(=O)OC1C2(CC3(C1(C4C56C7=CC(=O)OC(C7(CCC5(C3(C2CC(=O)OC)C)OC(O4)(O6)C(C)C)C)C8=COC=C8)O)O)C
InChI InChI=1S/C36H44O12/c1-9-19(4)26(39)45-27-30(6)17-32(40)31(7,21(30)14-23(37)42-8)33-12-11-29(5)22(15-24(38)44-25(29)20-10-13-43-16-20)35(33)28(34(27,32)41)46-36(47-33,48-35)18(2)3/h9-10,13,15-16,18,21,25,27-28,40-41H,11-12,14,17H2,1-8H3
InChI Key FWKDHGIXHPHDTH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H44O12
Molecular Weight 668.70 g/mol
Exact Mass 668.28327683 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 2.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-(Furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-propan-2-yl-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 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 98.28% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.28% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.82% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.68% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.81% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.28% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.64% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.03% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.42% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.68% 96.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 87.38% 91.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.74% 92.62%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.51% 95.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.90% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.53% 97.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.10% 91.24%
CHEMBL2581 P07339 Cathepsin D 84.52% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.96% 91.07%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.85% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.54% 100.00%
CHEMBL4208 P20618 Proteasome component C5 82.75% 90.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.44% 93.00%
CHEMBL5028 O14672 ADAM10 81.44% 97.50%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.91% 94.80%

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.
Swietenia mahagoni

Cross-Links

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PubChem 72987559
LOTUS LTS0077304
wikiData Q105003328