PlantaeDB Logo
Login Sign-up

(11)-Cytochalasa-6(12),13,19-triene-l,17,21-trione-7,18-dihydroxy-16,18-dimethyl-lO-phenyl-(7S*,l3E,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

Top
Internal ID 53871e32-17e4-4af1-8866-48ee526acdd3
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives > Isoindoles
IUPAC Name (1S,3E,5S,7R,9E,11S,12R,14R,15S,16R)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadeca-3,9-diene-2,6,18-trione
SMILES (Canonical) CC1CC=CC2C(C(=C)C(C3C2(C(=O)C=CC(C1=O)(C)O)C(=O)NC3CC4=CC=CC=C4)C)O
SMILES (Isomeric) C[C@@H]1C/C=C/[C@@H]2[C@H](C(=C)[C@@H]([C@H]3[C@]2(C(=O)/C=C/[C@](C1=O)(C)O)C(=O)N[C@@H]3CC4=CC=CC=C4)C)O
InChI InChI=1S/C28H33NO5/c1-16-9-8-12-20-24(31)18(3)17(2)23-21(15-19-10-6-5-7-11-19)29-26(33)28(20,23)22(30)13-14-27(4,34)25(16)32/h5-8,10-14,16-17,20-21,23-24,31,34H,3,9,15H2,1-2,4H3,(H,29,33)/b12-8+,14-13+/t16-,17+,20-,21-,23-,24+,27+,28+/m1/s1
InChI Key HJBKBQBBQXJUTM-OHHZZXBKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C28H33NO5
Molecular Weight 463.60 g/mol
Exact Mass 463.23587315 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 2.70

Synonyms

Top
(1S,3E,5S,7R,9E,11S,12R,14R,15S,16R)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadeca-3,9-diene-2,6,18-trione
(1S,3E,5S,7R,9E,11S,12R,14R,15S,16R)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo(9.7.0.01,15)octadeca-3,9-diene-2,6,18-trione
RefChem:68170
CHEBI:224337

2D Structure

Top
2D Structure of (11)-Cytochalasa-6(12),13,19-triene-l,17,21-trione-7,18-dihydroxy-16,18-dimethyl-lO-phenyl-(7S*,l3E,16S*,18R*,19E)

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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 98.90% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.92% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.99% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.65% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.02% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.85% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.87% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.26% 97.64%
CHEMBL4208 P20618 Proteasome component C5 85.92% 90.00%
CHEMBL221 P23219 Cyclooxygenase-1 84.47% 90.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.60% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.03% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.15% 89.00%

Plants that contains it

Top
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

Top
PubChem 139587778
LOTUS LTS0089092
wikiData Q77573808