[14-[(6-Acetyloxy-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl]-2,8,16-trihydroxy-5,5,9-trimethyl-12,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

Details

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Internal ID 970f147b-3c13-4794-9c3b-b336c941ad66
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [14-[(6-acetyloxy-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl]-2,8,16-trihydroxy-5,5,9-trimethyl-12,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
SMILES (Canonical) CC(=O)OC1CC(C2(C(C1(C)C)CC(C34C2CC(=O)C(C3O)C(C4=O)CC5C6C7(C(CC(C68C(C(C5=O)C(=C)C8=O)O)O)C(C(CC7O)OC(=O)C)(C)C)C)O)C)O
SMILES (Isomeric) CC(=O)OC1CC(C2(C(C1(C)C)CC(C34C2CC(=O)C(C3O)C(C4=O)CC5C6C7(C(CC(C68C(C(C5=O)C(=C)C8=O)O)O)C(C(CC7O)OC(=O)C)(C)C)C)O)C)O
InChI InChI=1S/C44H60O14/c1-16-31-33(52)20(34-42(9)23(13-28(51)44(34,35(16)53)37(31)55)40(6,7)30(15-26(42)49)58-18(3)46)10-19-32-21(47)11-24-41(8)22(12-27(50)43(24,36(19)54)38(32)56)39(4,5)29(14-25(41)48)57-17(2)45/h19-20,22-32,34,37-38,48-51,55-56H,1,10-15H2,2-9H3
InChI Key VNKJHHAOQJSJOU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H60O14
Molecular Weight 812.90 g/mol
Exact Mass 812.39830658 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP 0.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [14-[(6-Acetyloxy-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl]-2,8,16-trihydroxy-5,5,9-trimethyl-12,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.20% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.94% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.53% 96.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.83% 96.95%
CHEMBL4040 P28482 MAP kinase ERK2 92.44% 83.82%
CHEMBL2581 P07339 Cathepsin D 89.33% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.13% 97.09%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.74% 97.28%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.68% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.78% 85.14%
CHEMBL2996 Q05655 Protein kinase C delta 85.13% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.30% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 84.24% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 83.08% 91.19%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.21% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.11% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.98% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.43% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.56% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.27% 93.00%

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.
Isodon pharicus

Cross-Links

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PubChem 163067620
LOTUS LTS0052671
wikiData Q105289688