[(1R,2S,8R,10S,11S,12S,14R,16S,17S)-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-5,15-dioxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadec-3-en-10-yl] acetate

Details

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Internal ID ad392408-ad59-44d6-9989-b307bb15ef69
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [(1R,2S,8R,10S,11S,12S,14R,16S,17S)-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-5,15-dioxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadec-3-en-10-yl] acetate
SMILES (Canonical) CC(=O)OC1CC2C(OC(=O)C=CC2(C3C1(C45C(O4)C(=O)C(C5(CC3)C)C6=COC=C6)C)C)(C)C
SMILES (Isomeric) CC(=O)O[C@H]1C[C@@H]2[C@@](C=CC(=O)OC2(C)C)([C@@H]3[C@@]1([C@@]45[C@@H](O4)C(=O)[C@H]([C@@]5(CC3)C)C6=COC=C6)C)C
InChI InChI=1S/C28H34O7/c1-15(29)33-19-13-18-24(2,3)34-20(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)22(31)23-28(26,35-23)27(17,19)6/h8-10,12,14,17-19,21,23H,7,11,13H2,1-6H3/t17-,18+,19+,21-,23+,25+,26+,27+,28+/m1/s1
InChI Key LRBBSLBUKSJIDD-IRHWICPTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H34O7
Molecular Weight 482.60 g/mol
Exact Mass 482.23045342 g/mol
Topological Polar Surface Area (TPSA) 95.30 Ų
XlogP 4.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2S,8R,10S,11S,12S,14R,16S,17S)-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-5,15-dioxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadec-3-en-10-yl] acetate

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 98.69% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.68% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.40% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.48% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.50% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.22% 99.23%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.20% 97.28%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.08% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 86.88% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.78% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.64% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.21% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.86% 86.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.01% 93.04%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 82.87% 81.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.06% 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.
Carapa procera

Cross-Links

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PubChem 162939272
LOTUS LTS0194531
wikiData Q105156036