(4-Acetyloxy-5-benzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate

Details

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Internal ID 9ea1f503-3722-439c-9fc5-c0bb03b0fb53
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans
IUPAC Name (4-acetyloxy-5-benzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate
SMILES (Canonical) CC(=O)OC1CC(C23C(C(CC(C2(C1OC(=O)C4=CC=CC=C4)C)OC(=O)C5=CC=CC=C5)C(O3)(C)C)O)(C)O
SMILES (Isomeric) CC(=O)OC1CC(C23C(C(CC(C2(C1OC(=O)C4=CC=CC=C4)C)OC(=O)C5=CC=CC=C5)C(O3)(C)C)O)(C)O
InChI InChI=1S/C31H36O9/c1-18(32)37-22-17-29(4,36)31-24(33)21(28(2,3)40-31)16-23(38-26(34)19-12-8-6-9-13-19)30(31,5)25(22)39-27(35)20-14-10-7-11-15-20/h6-15,21-25,33,36H,16-17H2,1-5H3
InChI Key YATPLBAZZHVBDF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H36O9
Molecular Weight 552.60 g/mol
Exact Mass 552.23593272 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 3.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4-Acetyloxy-5-benzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.19% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.62% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 94.54% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.99% 86.33%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.51% 94.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.87% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.18% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.29% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.29% 97.14%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 88.28% 81.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.95% 85.14%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.20% 94.08%
CHEMBL340 P08684 Cytochrome P450 3A4 84.70% 91.19%
CHEMBL2581 P07339 Cathepsin D 84.23% 98.95%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.33% 83.00%
CHEMBL5028 O14672 ADAM10 82.45% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.49% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.26% 100.00%
CHEMBL4208 P20618 Proteasome component C5 80.15% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.04% 95.89%

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.
Mortonia latisepala

Cross-Links

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PubChem 163049198
LOTUS LTS0084102
wikiData Q105345579