20-Methyl-5,7,12-trioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-ol

Details

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Internal ID cdeb5b11-7d83-44fb-9ef7-88c1936a8b1d
Taxonomy Alkaloids and derivatives > Amaryllidaceae alkaloids > Gracilline-type amaryllidaceae alkaloids
IUPAC Name 20-methyl-5,7,12-trioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-ol
SMILES (Canonical) CN1CCC23C1(CC(C=C2)O)OCC4=CC5=C(C=C34)OCO5
SMILES (Isomeric) CN1CCC23C1(CC(C=C2)O)OCC4=CC5=C(C=C34)OCO5
InChI InChI=1S/C17H19NO4/c1-18-5-4-16-3-2-12(19)8-17(16,18)22-9-11-6-14-15(7-13(11)16)21-10-20-14/h2-3,6-7,12,19H,4-5,8-10H2,1H3
InChI Key RVGHIJPVZJBFEH-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C17H19NO4
Molecular Weight 301.34 g/mol
Exact Mass 301.13140809 g/mol
Topological Polar Surface Area (TPSA) 51.20 Ų
XlogP 1.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 20-Methyl-5,7,12-trioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-ol

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.17% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.16% 96.77%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 96.73% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.21% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.48% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.13% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 90.03% 83.82%
CHEMBL2581 P07339 Cathepsin D 89.03% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.83% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.67% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.90% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.55% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.46% 89.00%
CHEMBL4208 P20618 Proteasome component C5 82.64% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.50% 90.71%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 80.42% 92.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.36% 92.62%

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.
Galanthus gracilis

Cross-Links

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PubChem 73193544
LOTUS LTS0108515
wikiData Q105246017