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[(1S,4R,6R,7R,10R,14S,17R)-6,10,15,15-tetramethyl-7-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,19-dioxo-16,20-dioxatetracyclo[12.6.0.01,17.06,10]icosan-4-yl] 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 57ed2637-05c9-4b93-baec-152d59e02d82
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name [(1S,4R,6R,7R,10R,14S,17R)-6,10,15,15-tetramethyl-7-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,19-dioxo-16,20-dioxatetracyclo[12.6.0.01,17.06,10]icosan-4-yl] acetate
SMILES (Canonical) CC1=CCC(OC1=O)C(C)C2CCC3(C2(CC(C(=O)CC45C(CCC3)C(OC4CC(=O)O5)(C)C)OC(=O)C)C)C
SMILES (Isomeric) CC1=CC[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(C[C@H](C(=O)C[C@]45[C@@H](CCC3)C(O[C@@H]4CC(=O)O5)(C)C)OC(=O)C)C)C
InChI InChI=1S/C32H46O8/c1-18-10-11-23(38-28(18)36)19(2)21-12-14-30(6)13-8-9-25-29(4,5)39-26-15-27(35)40-32(25,26)16-22(34)24(37-20(3)33)17-31(21,30)7/h10,19,21,23-26H,8-9,11-17H2,1-7H3/t19-,21+,23+,24+,25-,26+,30+,31+,32-/m0/s1
InChI Key IEYGQBBBTJYWPM-HWACKJKUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H46O8
Molecular Weight 558.70 g/mol
Exact Mass 558.31926842 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 5.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,4R,6R,7R,10R,14S,17R)-6,10,15,15-tetramethyl-7-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,19-dioxo-16,20-dioxatetracyclo[12.6.0.01,17.06,10]icosan-4-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 97.66% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.93% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.31% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.69% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.67% 93.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.59% 85.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.52% 93.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.13% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.00% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 88.54% 94.75%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.48% 93.04%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.05% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.87% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.86% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.72% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.14% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.64% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.01% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.89% 97.09%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.25% 96.39%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.21% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.08% 92.62%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.14% 100.00%

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.
Kadsura coccinea

Cross-Links

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PubChem 163066036
LOTUS LTS0230259
wikiData Q105112028