Radianspene B

Details

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Internal ID 01cd5a1e-838f-4ebe-a23a-66faeab4cb68
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name [(1S,2R,3R,3aR,5aR)-2-hydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-8-oxo-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[g]azulen-1-yl] acetate
SMILES (Canonical) CC(C)C1C(C(C2=CC3=C(C(=O)CCC3(CCC12C)C)CO)OC(=O)C)O
SMILES (Isomeric) CC(C)[C@H]1[C@H]([C@H](C2=CC3=C(C(=O)CC[C@]3(CC[C@]12C)C)CO)OC(=O)C)O
InChI InChI=1S/C22H32O5/c1-12(2)18-19(26)20(27-13(3)24)16-10-15-14(11-23)17(25)6-7-21(15,4)8-9-22(16,18)5/h10,12,18-20,23,26H,6-9,11H2,1-5H3/t18-,19+,20-,21-,22-/m0/s1
InChI Key RMTWHDQPUKBGIN-WIYBCGNWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H32O5
Molecular Weight 376.50 g/mol
Exact Mass 376.22497412 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 2.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Radianspene 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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.82% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.94% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.75% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.72% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.24% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.99% 85.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.36% 82.69%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.78% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.56% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 86.29% 95.93%
CHEMBL340 P08684 Cytochrome P450 3A4 83.11% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.11% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.86% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.81% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.57% 92.62%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.16% 94.00%
CHEMBL5028 O14672 ADAM10 81.71% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.05% 89.00%
CHEMBL255 P29275 Adenosine A2b receptor 80.60% 98.59%
CHEMBL221 P23219 Cyclooxygenase-1 80.59% 90.17%

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 101585005
LOTUS LTS0275590
wikiData Q75070374