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Photodeoxytridachione

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 31c3d53e-55f3-4da9-b796-79b7914f4f8f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
IUPAC Name 2-methoxy-3,5-dimethyl-6-[(1S,4S,5R,6S)-1,3,6-trimethyl-4-[(E)-pent-2-en-2-yl]-6-bicyclo[3.1.0]hex-2-enyl]pyran-4-one
SMILES (Canonical) CCC=C(C)C1C2C(C2(C)C3=C(C(=O)C(=C(O3)OC)C)C)(C=C1C)C
SMILES (Isomeric) CC/C=C(\C)/[C@@H]1[C@@H]2[C@@]([C@@]2(C)C3=C(C(=O)C(=C(O3)OC)C)C)(C=C1C)C
InChI InChI=1S/C22H30O3/c1-9-10-12(2)16-13(3)11-21(6)18(16)22(21,7)19-14(4)17(23)15(5)20(24-8)25-19/h10-11,16,18H,9H2,1-8H3/b12-10+/t16-,18+,21-,22+/m0/s1
InChI Key MKULNXUVQXEUEY-UXCDBTPASA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C22H30O3
Molecular Weight 342.50 g/mol
Exact Mass 342.21949481 g/mol
Topological Polar Surface Area (TPSA) 35.50 Ų
XlogP 5.00

Synonyms

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DTXSID801043778
2-methoxy-3,5-dimethyl-6-((1S,4S,5R,6S)-1,3,6-trimethyl-4-((E)-pent-2-en-2-yl)-6-bicyclo(3.1.0)hex-2-enyl)pyran-4-one
2-methoxy-3,5-dimethyl-6-[(1S,4S,5R,6S)-1,3,6-trimethyl-4-[(E)-pent-2-en-2-yl]-6-bicyclo[3.1.0]hex-2-enyl]pyran-4-one
RefChem:173948
DTXCID101526181
1035070-88-2
CHEMBL472024

2D Structure

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2D Structure of Photodeoxytridachione

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 94.63% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.68% 94.45%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 93.30% 85.30%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.05% 95.56%
CHEMBL2581 P07339 Cathepsin D 88.62% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.32% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.51% 94.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.49% 97.28%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.47% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.68% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.52% 99.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.24% 92.62%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.23% 96.95%

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 11772251
LOTUS LTS0051415
wikiData Q43396443