(12-Acetyloxy-4,5,7-tribenzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl) pyridine-3-carboxylate

Details

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Internal ID d4df8f3b-b1c0-4136-bd02-9ad1311cb0ee
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name (12-acetyloxy-4,5,7-tribenzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl) pyridine-3-carboxylate
SMILES (Canonical) CC1CC(C(C2(C13C(C(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C5=CN=CC=C5)C(O3)(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7
SMILES (Isomeric) CC1CC(C(C2(C13C(C(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C5=CN=CC=C5)C(O3)(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7
InChI InChI=1S/C44H43NO11/c1-26-24-32(52-38(47)28-16-9-6-10-17-28)35(54-39(48)29-18-11-7-12-19-29)43(5)37(55-40(49)30-20-13-8-14-21-30)34(53-41(50)31-22-15-23-45-25-31)33-36(51-27(2)46)44(26,43)56-42(33,3)4/h6-23,25-26,32-37H,24H2,1-5H3
InChI Key FMSHZBLGSXKBSB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H43NO11
Molecular Weight 761.80 g/mol
Exact Mass 761.28361119 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 7.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (12-Acetyloxy-4,5,7-tribenzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl) pyridine-3-carboxylate

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
CHEMBL2996 Q05655 Protein kinase C delta 97.47% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.72% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.53% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.15% 85.14%
CHEMBL2581 P07339 Cathepsin D 92.77% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.72% 99.23%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 92.39% 94.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.35% 91.11%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 90.63% 81.11%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 90.29% 83.00%
CHEMBL1951 P21397 Monoamine oxidase A 89.45% 91.49%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 89.38% 94.08%
CHEMBL221 P23219 Cyclooxygenase-1 86.98% 90.17%
CHEMBL5028 O14672 ADAM10 85.51% 97.50%
CHEMBL4208 P20618 Proteasome component C5 82.57% 90.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.83% 93.10%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.80% 91.07%

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.
Tripterygium wilfordii

Cross-Links

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PubChem 14828961
LOTUS LTS0095495
wikiData Q104998028