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Crystamidine

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 935ba873-4807-42fa-9322-910b83cfd8a0
Taxonomy Alkaloids and derivatives > Erythrina alkaloids > Erythrinanes
IUPAC Name (1S,19R)-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,11,15,17-hexaen-14-one
SMILES (Canonical) COC1CC23C(=CC(=O)N2C=CC4=CC5=C(C=C34)OCO5)C=C1
SMILES (Isomeric) CO[C@@H]1C[C@@]23C(=CC(=O)N2C=CC4=CC5=C(C=C34)OCO5)C=C1
InChI InChI=1S/C18H15NO4/c1-21-13-3-2-12-7-17(20)19-5-4-11-6-15-16(23-10-22-15)8-14(11)18(12,19)9-13/h2-8,13H,9-10H2,1H3/t13-,18-/m0/s1
InChI Key NZMLLYZLUYBOGO-UGSOOPFHSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C18H15NO4
Molecular Weight 309.30 g/mol
Exact Mass 309.10010796 g/mol
Topological Polar Surface Area (TPSA) 48.00 Ų
XlogP 1.40

Synonyms

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(+)-Crystamidine
NC303MS62R
UNII-NC303MS62R
58779-39-8
Erythrinan-8-one, 1,2,6,7,10,11-hexadehydro-3-methoxy-15,16-(methylenebis(oxy))-, (3beta)-
Q27284789
ERYTHRINAN-8-ONE, 1,2,6,7,10,11-HEXADEHYDRO-3-METHOXY-15,16-(METHYLENEBIS(OXY))-, (3.BETA.)-

2D Structure

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2D Structure of Crystamidine

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
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 98.97% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.02% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.33% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.36% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.76% 96.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 93.10% 94.80%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.83% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.75% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.43% 92.62%
CHEMBL230 P35354 Cyclooxygenase-2 87.74% 89.63%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.72% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.85% 100.00%
CHEMBL2581 P07339 Cathepsin D 83.51% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.79% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.09% 96.00%
CHEMBL4208 P20618 Proteasome component C5 81.34% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.91% 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.
Erythrina americana
Erythrina brucei
Erythrina crista-galli

Cross-Links

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PubChem 101922024
LOTUS LTS0084250
wikiData Q27284789