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[15-[4-(3,3-Dimethyloxiran-2-yl)-4-oxobutan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-(3,4,5-trihydroxyoxan-2-yl)oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate

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 85a34e8e-6223-4812-9894-d3efe6cc185d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [15-[4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-(3,4,5-trihydroxyoxan-2-yl)oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate
SMILES (Canonical) CC(CC(=O)C1C(O1)(C)C)C2C(=O)CC3(C2(C(CC45C3=CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)OC(=O)C)C)C
SMILES (Isomeric) CC(CC(=O)C1C(O1)(C)C)C2C(=O)CC3(C2(C(CC45C3=CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)OC(=O)C)C)C
InChI InChI=1S/C37H54O10/c1-18(13-20(39)30-33(5,6)47-30)27-21(40)14-34(7)24-10-9-23-32(3,4)25(46-31-29(43)28(42)22(41)16-44-31)11-12-36(23)17-37(24,36)15-26(35(27,34)8)45-19(2)38/h10,18,22-23,25-31,41-43H,9,11-17H2,1-8H3
InChI Key UDOJTOJMVPPABO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H54O10
Molecular Weight 658.80 g/mol
Exact Mass 658.37169792 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 2.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [15-[4-(3,3-Dimethyloxiran-2-yl)-4-oxobutan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-(3,4,5-trihydroxyoxan-2-yl)oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] 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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.78% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.15% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.52% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.81% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.68% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.89% 96.77%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.32% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.12% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.72% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.73% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.24% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.10% 96.95%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.08% 95.71%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.75% 97.28%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.45% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.30% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.88% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 83.50% 94.75%
CHEMBL2996 Q05655 Protein kinase C delta 83.48% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 83.15% 90.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.53% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 81.22% 91.19%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.62% 95.17%

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.
Actaea cimicifuga
Actaea simplex

Cross-Links

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PubChem 162968484
LOTUS LTS0136282
wikiData Q105270452