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Capparidisine

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 ba480145-9cfe-4f37-845d-8a1f6f277469
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (8E,22E)-4-hydroxy-25,26-dimethoxy-2-oxa-11,15,20-triazatricyclo[22.2.2.13,7]nonacosa-1(26),3,5,7(29),8,22,24,27-octaene-10,21-dione
SMILES (Canonical) COC1=C2C=CC(=C1OC)OC3=C(C=CC(=C3)C=CC(=O)NCCCNCCCCNC(=O)C=C2)O
SMILES (Isomeric) COC1=C\2C=CC(=C1OC)OC3=C(C=CC(=C3)/C=C/C(=O)NCCCNCCCCNC(=O)/C=C2)O
InChI InChI=1S/C27H33N3O6/c1-34-26-20-8-11-22(27(26)35-2)36-23-18-19(6-10-21(23)31)7-12-24(32)30-17-5-15-28-14-3-4-16-29-25(33)13-9-20/h6-13,18,28,31H,3-5,14-17H2,1-2H3,(H,29,33)(H,30,32)/b12-7+,13-9+
InChI Key VLJFIIWEERHAMV-QYFNTBEASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H33N3O6
Molecular Weight 495.60 g/mol
Exact Mass 495.23693578 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 3.00

Synonyms

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Capparidisine
Capparadisine
NSC-610735

2D Structure

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2D Structure of Capparidisine

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 98.98% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.10% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.79% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.01% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.21% 96.09%
CHEMBL4208 P20618 Proteasome component C5 90.80% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.78% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.58% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.10% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.99% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 85.47% 91.49%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 85.24% 80.78%
CHEMBL2535 P11166 Glucose transporter 84.88% 98.75%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.37% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.54% 89.00%

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.
Capparis decidua

Cross-Links

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PubChem 5386445
LOTUS LTS0137081
wikiData Q105288439