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CID 54715467

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID a0847629-dd45-4364-b9ca-7ffc16876cfe
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name [8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] (2E,4E,6E)-8-methyldeca-2,4,6-trienoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H54O6/c1-10-24(2)15-13-11-12-14-16-33(39)43-31-19-22-38(9)30-18-17-25(3)29(23-28-34(40)26(4)27(5)42-35(28)41)37(30,8)21-20-32(38)44-36(31,6)7/h11-16,24,29-32,40H,3,10,17-23H2,1-2,4-9H3/b12-11+,15-13+,16-14+
InChI Key XLANVXCSOWPNLV-CAGMGGGLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H54O6
Molecular Weight 606.80 g/mol
Exact Mass 606.39203944 g/mol
Topological Polar Surface Area (TPSA) 82.10 Ų
XlogP 8.20

Synonyms

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CHEBI:189392
[8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] (2E,4E,6E)-8-methyldeca-2,4,6-trienoate

2D Structure

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2D Structure of CID 54715467

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 99.06% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.00% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.62% 89.00%
CHEMBL2581 P07339 Cathepsin D 93.61% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.49% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.08% 89.34%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.38% 93.56%
CHEMBL230 P35354 Cyclooxygenase-2 85.97% 89.63%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.96% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.58% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 85.51% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 84.46% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.31% 95.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.52% 97.28%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.94% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.53% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.98% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.62% 96.47%
CHEMBL1871 P10275 Androgen Receptor 80.82% 96.43%
CHEMBL1977 P11473 Vitamin D receptor 80.82% 99.43%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.76% 96.00%

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 54715467
LOTUS LTS0080354
wikiData Q75063538