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(1R,5E,7E,9R,10R,11R,12R,13Z,18R,19S,20R,24S,28R,29S,30S)-10-ethenyl-24,29-dihydroxy-22-(hydroxymethyl)-18,26,30-trimethyl-11-[(1E,3E,5E)-nona-1,3,5-trienyl]-2,16-dioxahexacyclo[16.13.0.01,19.09,12.020,29.024,28]hentriaconta-5,7,13,21,26-pentaene-3,15,25-trione

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 8e07a307-adef-44ca-842a-44532eb803f5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name (1R,5E,7E,9R,10R,11R,12R,13Z,18R,19S,20R,24S,28R,29S,30S)-10-ethenyl-24,29-dihydroxy-22-(hydroxymethyl)-18,26,30-trimethyl-11-[(1E,3E,5E)-nona-1,3,5-trienyl]-2,16-dioxahexacyclo[16.13.0.01,19.09,12.020,29.024,28]hentriaconta-5,7,13,21,26-pentaene-3,15,25-trione
SMILES (Canonical) CCCC=CC=CC=CC1C2C=CC(=O)OCC3(C4C3(CC(C5(C4C=C(CC6(C5C=C(C6=O)C)O)CO)O)C)OC(=O)CC=CC=CC2C1C=C)C
SMILES (Isomeric) CCC/C=C/C=C/C=C/[C@H]1[C@@H]2/C=C\C(=O)OC[C@]3([C@H]4[C@@]3(C[C@@H]([C@@]5([C@@H]4C=C(C[C@@]6([C@@H]5C=C(C6=O)C)O)CO)O)C)OC(=O)C/C=C/C=C/[C@@H]2[C@H]1C=C)C
InChI InChI=1S/C44H54O8/c1-6-8-9-10-11-12-14-17-32-31(7-2)33-18-15-13-16-19-38(47)52-43-24-29(4)44(50)35(39(43)41(43,5)27-51-37(46)21-20-34(32)33)23-30(26-45)25-42(49)36(44)22-28(3)40(42)48/h7,9-18,20-23,29,31-36,39,45,49-50H,2,6,8,19,24-27H2,1,3-5H3/b10-9+,12-11+,16-13+,17-14+,18-15+,21-20-/t29-,31-,32+,33+,34-,35+,36-,39-,41-,42-,43+,44-/m0/s1
InChI Key GVPDXTWEMCWUNU-SFLWECIPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H54O8
Molecular Weight 710.90 g/mol
Exact Mass 710.38186868 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 6.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,5E,7E,9R,10R,11R,12R,13Z,18R,19S,20R,24S,28R,29S,30S)-10-ethenyl-24,29-dihydroxy-22-(hydroxymethyl)-18,26,30-trimethyl-11-[(1E,3E,5E)-nona-1,3,5-trienyl]-2,16-dioxahexacyclo[16.13.0.01,19.09,12.020,29.024,28]hentriaconta-5,7,13,21,26-pentaene-3,15,25-trione

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
CHEMBL2581 P07339 Cathepsin D 95.89% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.83% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.57% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.04% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.41% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.41% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.98% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.48% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.27% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.20% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.05% 86.33%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 84.70% 86.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.10% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.52% 97.14%
CHEMBL1937 Q92769 Histone deacetylase 2 82.29% 94.75%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 81.06% 98.00%

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.
Jatropha curcas

Cross-Links

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PubChem 162927369
LOTUS LTS0104131
wikiData Q105021511