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[7-Acetyloxy-17-[2-acetyloxy-5-(3,3-dimethyloxiran-2-yl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-11-yl] hexanoate

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 a85bbda1-b118-41aa-9234-0f0cef8dc32b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [7-acetyloxy-17-[2-acetyloxy-5-(3,3-dimethyloxiran-2-yl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-11-yl] hexanoate
SMILES (Canonical) CCCCCC(=O)OC1CC2(C(CC=C2C3(C1C4(C=CC(=O)C(C4CC3OC(=O)C)(C)C)C)C)C5CC(OC5OC(=O)C)C6C(O6)(C)C)C
SMILES (Isomeric) CCCCCC(=O)OC1CC2(C(CC=C2C3(C1C4(C=CC(=O)C(C4CC3OC(=O)C)(C)C)C)C)C5CC(OC5OC(=O)C)C6C(O6)(C)C)C
InChI InChI=1S/C40H58O9/c1-11-12-13-14-32(44)47-27-21-39(9)25(24-19-26(34-37(6,7)49-34)48-35(24)46-23(3)42)15-16-28(39)40(10)31(45-22(2)41)20-29-36(4,5)30(43)17-18-38(29,8)33(27)40/h16-18,24-27,29,31,33-35H,11-15,19-21H2,1-10H3
InChI Key GTRFQPHJLLOEKM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H58O9
Molecular Weight 682.90 g/mol
Exact Mass 682.40808342 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 7.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [7-Acetyloxy-17-[2-acetyloxy-5-(3,3-dimethyloxiran-2-yl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-11-yl] hexanoate

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.43% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.99% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.45% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.33% 85.14%
CHEMBL230 P35354 Cyclooxygenase-2 94.11% 89.63%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.03% 97.25%
CHEMBL5255 O00206 Toll-like receptor 4 90.26% 92.50%
CHEMBL2581 P07339 Cathepsin D 90.22% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.11% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.00% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.88% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 88.33% 82.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.87% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.75% 99.23%
CHEMBL259 P32245 Melanocortin receptor 4 85.69% 95.38%
CHEMBL299 P17252 Protein kinase C alpha 85.42% 98.03%
CHEMBL3401 O75469 Pregnane X receptor 85.37% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 84.74% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.55% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.71% 93.56%
CHEMBL2996 Q05655 Protein kinase C delta 82.76% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.95% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.61% 91.24%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.55% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.02% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.44% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.03% 96.00%

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.
Brucea javanica
Lindera communis

Cross-Links

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PubChem 75051302
LOTUS LTS0160356
wikiData Q105329005