[(1S,2S,5R,6R,7R,8S,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate

Details

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Internal ID 508fb302-e9e5-4ccc-a994-d867ae497047
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans
IUPAC Name [(1S,2S,5R,6R,7R,8S,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate
SMILES (Canonical) CC(=O)OC1C2C(C(C3(C1(C(CC(=O)C3OC(=O)C)(C)O)OC2(C)C)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
SMILES (Isomeric) CC(=O)O[C@@H]1[C@H]2[C@@H]([C@@H]([C@]3([C@]1([C@@](CC(=O)[C@@H]3OC(=O)C)(C)O)OC2(C)C)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI InChI=1S/C33H36O11/c1-18(34)40-25-22(36)17-31(5,39)33-26(41-19(2)35)23(30(3,4)44-33)24(42-28(37)20-13-9-7-10-14-20)27(32(25,33)6)43-29(38)21-15-11-8-12-16-21/h7-16,23-27,39H,17H2,1-6H3/t23-,24+,25+,26-,27+,31+,32+,33+/m1/s1
InChI Key NYRHSWLZSNQMFY-AUIGQXBFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H36O11
Molecular Weight 608.60 g/mol
Exact Mass 608.22576196 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 3.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,5R,6R,7R,8S,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate

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
CHEMBL4040 P28482 MAP kinase ERK2 97.24% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.95% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.49% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.29% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.59% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 91.96% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.43% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.17% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 89.02% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.91% 99.23%
CHEMBL2996 Q05655 Protein kinase C delta 87.45% 97.79%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 87.39% 83.00%
CHEMBL4208 P20618 Proteasome component C5 85.23% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.58% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.78% 89.00%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 82.64% 87.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.59% 97.14%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 81.85% 81.11%
CHEMBL5028 O14672 ADAM10 81.26% 97.50%

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 162924106
LOTUS LTS0121931
wikiData Q105187641