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(11)-Cytochalasa-6(12),13,19-triene-1,21-dione-16,18-dimethyl-7-hydroxy-lO-phenyl-(7S*,13E,16S*,18R*,19E)

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 94f5d28a-0ddf-4dcf-a5fb-675464129510
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
IUPAC Name (1S,3E,5S,7R,9E,11S,12R,14R,15S,16R)-16-benzyl-12-hydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadeca-3,9-diene-2,18-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H35NO3/c1-17-9-8-12-22-26(31)20(4)19(3)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)24(30)14-13-18(2)15-17/h5-8,10-14,17-19,22-23,25-26,31H,4,9,15-16H2,1-3H3,(H,29,32)/b12-8+,14-13+/t17-,18-,19+,22-,23-,25-,26+,28+/m1/s1
InChI Key QPGWFFXHPZTAJK-QHHZZUTCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H35NO3
Molecular Weight 433.60 g/mol
Exact Mass 433.26169398 g/mol
Topological Polar Surface Area (TPSA) 66.40 Ų
XlogP 4.10

Synonyms

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(1S,3E,5S,7R,9E,11S,12R,14R,15S,16R)-16-benzyl-12-hydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadeca-3,9-diene-2,18-dione
(1S,3E,5S,7R,9E,11S,12R,14R,15S,16R)-16-benzyl-12-hydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo(9.7.0.01,15)octadeca-3,9-diene-2,18-dione
RefChem:68169
CHEBI:220419

2D Structure

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2D Structure of (11)-Cytochalasa-6(12),13,19-triene-1,21-dione-16,18-dimethyl-7-hydroxy-lO-phenyl-(7S*,13E,16S*,18R*,19E)

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
CHEMBL2581 P07339 Cathepsin D 98.83% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.99% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.76% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.09% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.15% 86.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.42% 97.64%
CHEMBL4208 P20618 Proteasome component C5 85.61% 90.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.04% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.01% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.98% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.13% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.25% 90.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 139586339
LOTUS LTS0130936
wikiData Q77504482