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[3,17-Diacetyloxy-15-(furan-3-yl)-10-(2-hydroxy-3-methylbutanoyl)oxy-2,7,11,16-tetramethyl-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-en-7-yl]methyl 2-hydroxy-3-methylpentanoate

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 4b429e32-2628-496f-ae51-5dcc01dbff76
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [3,17-diacetyloxy-15-(furan-3-yl)-10-(2-hydroxy-3-methylbutanoyl)oxy-2,7,11,16-tetramethyl-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-en-7-yl]methyl 2-hydroxy-3-methylpentanoate
SMILES (Canonical) CCC(C)C(C(=O)OCC1(C2CC(C3(C(C2(C(CC(=O)O1)OC(=O)C)C)CC(C4(C3=CCC4C5=COC=C5)C)OC(=O)C)C)OC(=O)C(C(C)C)O)C)O
SMILES (Isomeric) CCC(C)C(C(=O)OCC1(C2CC(C3(C(C2(C(CC(=O)O1)OC(=O)C)C)CC(C4(C3=CCC4C5=COC=C5)C)OC(=O)C)C)OC(=O)C(C(C)C)O)C)O
InChI InChI=1S/C41H58O13/c1-11-22(4)35(46)36(47)50-20-38(7)28-16-31(53-37(48)34(45)21(2)3)40(9)27-13-12-26(25-14-15-49-19-25)39(27,8)30(51-23(5)42)17-29(40)41(28,10)32(52-24(6)43)18-33(44)54-38/h13-15,19,21-22,26,28-32,34-35,45-46H,11-12,16-18,20H2,1-10H3
InChI Key FSWAAEDJSLUWHZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H58O13
Molecular Weight 758.90 g/mol
Exact Mass 758.38774190 g/mol
Topological Polar Surface Area (TPSA) 185.00 Ų
XlogP 5.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,17-Diacetyloxy-15-(furan-3-yl)-10-(2-hydroxy-3-methylbutanoyl)oxy-2,7,11,16-tetramethyl-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-en-7-yl]methyl 2-hydroxy-3-methylpentanoate

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
CHEMBL4040 P28482 MAP kinase ERK2 99.83% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.66% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.74% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.51% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.81% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.25% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.89% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.74% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.41% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.83% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.09% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.37% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.45% 99.23%
CHEMBL5028 O14672 ADAM10 82.17% 97.50%
CHEMBL2996 Q05655 Protein kinase C delta 81.73% 97.79%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.70% 97.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.53% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.07% 91.19%
CHEMBL202 P00374 Dihydrofolate reductase 81.01% 89.92%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.93% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.92% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 80.25% 94.73%
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.
Trichilia rubra

Cross-Links

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PubChem 73092255
LOTUS LTS0084624
wikiData Q105000901