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Phomactin

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 6b7959b7-5819-4caa-bfa4-946a3946aa59
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
IUPAC Name (1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde
SMILES (Canonical) CC1CCC2C(C1(CCC(=CCCC3(C(C2=O)O3)C)C)C)C=O
SMILES (Isomeric) C[C@@H]1CC[C@@H]2[C@@H]([C@]1(CC/C(=C/CC[C@@]3([C@@H](C2=O)O3)C)/C)C)C=O
InChI InChI=1S/C20H30O3/c1-13-6-5-10-20(4)18(23-20)17(22)15-8-7-14(2)19(3,11-9-13)16(15)12-21/h6,12,14-16,18H,5,7-11H2,1-4H3/b13-6+/t14-,15-,16+,18-,19+,20-/m1/s1
InChI Key VEIJXOFPJWWIIJ-DCXFOUBQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H30O3
Molecular Weight 318.40 g/mol
Exact Mass 318.21949481 g/mol
Topological Polar Surface Area (TPSA) 46.70 Ų
XlogP 3.50

Synonyms

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Phomactin D
PHOMACTIN
BDBM50055489
(E)-(1R,3S,5R,12S,13R,16S)-5,9,12,13-Tetramethyl-2-oxo-4-oxa-tricyclo[10.3.1.0*3,5*]hexadec-8-ene-16-carbaldehyde

2D Structure

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2D Structure of Phomactin

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.71% 95.56%
CHEMBL1871 P10275 Androgen Receptor 91.75% 96.43%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.17% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.86% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.13% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.85% 100.00%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 88.61% 86.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.49% 94.80%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.23% 97.25%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.05% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.83% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.80% 96.09%
CHEMBL2581 P07339 Cathepsin D 85.33% 98.95%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.28% 93.04%
CHEMBL4072 P07858 Cathepsin B 83.72% 93.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.26% 99.23%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.40% 100.00%

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 10018799
LOTUS LTS0018280
wikiData Q77386428