(1R,12R)-15,16-dimethoxy-20-methyl-6,8-dioxa-20-azapentacyclo[10.7.1.02,10.05,9.013,18]icosa-2,4,9,13,15,17-hexaen-4-ol

Details

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Internal ID 1473bd56-eed7-4171-95f5-90dc2a8f3b7f
Taxonomy Alkaloids and derivatives > Pavine alkaloids
IUPAC Name (1R,12R)-15,16-dimethoxy-20-methyl-6,8-dioxa-20-azapentacyclo[10.7.1.02,10.05,9.013,18]icosa-2,4,9,13,15,17-hexaen-4-ol
SMILES (Canonical) CN1C2CC3=CC(=C(C=C3C1CC4=C5C(=C(C=C24)O)OCO5)OC)OC
SMILES (Isomeric) CN1[C@@H]2CC3=CC(=C(C=C3[C@H]1CC4=C5C(=C(C=C24)O)OCO5)OC)OC
InChI InChI=1S/C20H21NO5/c1-21-14-4-10-5-17(23-2)18(24-3)8-11(10)15(21)6-13-12(14)7-16(22)20-19(13)25-9-26-20/h5,7-8,14-15,22H,4,6,9H2,1-3H3/t14-,15-/m1/s1
InChI Key ONEMAZREBSCOFF-HUUCEWRRSA-N
Popularity 0 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 2.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,12R)-15,16-dimethoxy-20-methyl-6,8-dioxa-20-azapentacyclo[10.7.1.02,10.05,9.013,18]icosa-2,4,9,13,15,17-hexaen-4-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.72% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.05% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.72% 98.95%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 93.67% 89.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.83% 85.14%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.92% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.23% 86.33%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.98% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.26% 95.56%
CHEMBL3438 Q05513 Protein kinase C zeta 87.67% 88.48%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.46% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.33% 94.45%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 86.82% 91.79%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.53% 92.62%
CHEMBL2535 P11166 Glucose transporter 85.96% 98.75%
CHEMBL217 P14416 Dopamine D2 receptor 83.64% 95.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.59% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.45% 89.00%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 83.28% 82.67%
CHEMBL2056 P21728 Dopamine D1 receptor 82.74% 91.00%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 82.74% 99.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.23% 96.77%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.70% 90.71%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.49% 92.94%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.18% 89.50%

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.
Thalictrum simplex

Cross-Links

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PubChem 163105392
LOTUS LTS0129791
wikiData Q105194629