Querciformolide B

Details

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Internal ID 927b3dcd-460c-47cd-82cb-5a4625a58ce0
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(1R,3S,4R,7S,8R,11R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl] acetate
SMILES (Canonical) CC(=O)OC1CCC(C2CCC(O2)(C(CC3CCC1(OC(=O)C3=C)C)O)C)(C)O
SMILES (Isomeric) CC(=O)O[C@@H]1CC[C@@]([C@@H]2CC[C@@](O2)([C@H](C[C@H]3CC[C@]1(OC(=O)C3=C)C)O)C)(C)O
InChI InChI=1S/C22H34O7/c1-13-15-6-10-22(5,29-19(13)25)18(27-14(2)23)7-9-20(3,26)17-8-11-21(4,28-17)16(24)12-15/h15-18,24,26H,1,6-12H2,2-5H3/t15-,16+,17+,18-,20-,21-,22-/m1/s1
InChI Key KUQAHARRQPAVLU-XNAIKIDQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H34O7
Molecular Weight 410.50 g/mol
Exact Mass 410.23045342 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 1.90

Synonyms

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CHEMBL489809

2D Structure

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2D Structure of Querciformolide B

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 97.08% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.28% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.47% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.34% 89.00%
CHEMBL2581 P07339 Cathepsin D 89.21% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 88.23% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.69% 97.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.70% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.56% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.09% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.68% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.26% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.77% 92.94%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.58% 93.04%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.25% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.10% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.11% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.50% 86.33%
CHEMBL5028 O14672 ADAM10 82.40% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.49% 92.62%
CHEMBL259 P32245 Melanocortin receptor 4 81.22% 95.38%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 25135436
LOTUS LTS0040027
wikiData Q105146302