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Duguetine

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 9e2b5c44-2c08-4484-be41-c5c522168d00
Taxonomy Alkaloids and derivatives > Aporphines > Hydroxy-7-aporphines
IUPAC Name (12S,13S)-16,17-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-13-ol
SMILES (Canonical) CN1CCC2=CC3=C(C4=C2C1C(C5=CC(=C(C=C54)OC)OC)O)OCO3
SMILES (Isomeric) CN1CCC2=CC3=C(C4=C2[C@H]1[C@H](C5=CC(=C(C=C54)OC)OC)O)OCO3
InChI InChI=1S/C20H21NO5/c1-21-5-4-10-6-15-20(26-9-25-15)17-11-7-13(23-2)14(24-3)8-12(11)19(22)18(21)16(10)17/h6-8,18-19,22H,4-5,9H2,1-3H3/t18-,19-/m0/s1
InChI Key ZAVWGRCRKSHIMO-OALUTQOASA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C20H21NO5
Molecular Weight 355.40 g/mol
Exact Mass 355.14197277 g/mol
Topological Polar Surface Area (TPSA) 60.40 Ų
XlogP 2.10

Synonyms

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(12S,13S)-16,17-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1(20),2(6),7,14,16,18-hexaen-13-ol
(12S,13S)-16,17-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-13-ol
RefChem:135960
31984-61-9
CHEMBL4444630
SCHEMBL14838824
CHEBI:181139

2D Structure

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2D Structure of Duguetine

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.09% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.42% 96.77%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 94.25% 82.67%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.90% 92.62%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.84% 93.40%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 91.15% 96.86%
CHEMBL2581 P07339 Cathepsin D 90.85% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.56% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.29% 85.14%
CHEMBL4208 P20618 Proteasome component C5 89.41% 90.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.73% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.31% 95.56%
CHEMBL2056 P21728 Dopamine D1 receptor 88.03% 91.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.17% 86.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.04% 89.50%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.07% 95.78%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.59% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.85% 89.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.77% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.64% 91.11%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 83.98% 97.31%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.75% 93.99%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.59% 94.00%
CHEMBL5747 Q92793 CREB-binding protein 82.43% 95.12%
CHEMBL261 P00915 Carbonic anhydrase I 82.24% 96.76%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 82.08% 91.79%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 81.83% 90.95%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.04% 91.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.73% 100.00%

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.
Duguetia flagellaris
Duguetia furfuracea

Cross-Links

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PubChem 45102748
LOTUS LTS0182911
wikiData Q104400177