Raumacline

Details

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Internal ID 3d0bec77-0dc1-4456-b5eb-f705ceea0712
Taxonomy Alkaloids and derivatives > Macroline alkaloids
IUPAC Name (1S,12S,13S,14R,17S,18S)-17-ethyl-3-methyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-14-ol
SMILES (Canonical) CCC1COC(C2C1CC3C4=C(CC2N3)C5=CC=CC=C5N4C)O
SMILES (Isomeric) CC[C@@H]1CO[C@H]([C@H]2[C@H]1C[C@H]3C4=C(C[C@@H]2N3)C5=CC=CC=C5N4C)O
InChI InChI=1S/C20H26N2O2/c1-3-11-10-24-20(23)18-13(11)8-16-19-14(9-15(18)21-16)12-6-4-5-7-17(12)22(19)2/h4-7,11,13,15-16,18,20-21,23H,3,8-10H2,1-2H3/t11-,13+,15+,16+,18+,20-/m1/s1
InChI Key HJYHBSXUKUQLLJ-SPDOYUGHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H26N2O2
Molecular Weight 326.40 g/mol
Exact Mass 326.199428076 g/mol
Topological Polar Surface Area (TPSA) 46.40 Ų
XlogP 2.40

Synonyms

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(1S,12S,13S,14R,17S,18S)-17-ethyl-3-methyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-14-ol

2D Structure

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2D Structure of Raumacline

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 97.30% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.02% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 96.62% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.87% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 93.90% 98.59%
CHEMBL2581 P07339 Cathepsin D 93.46% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.26% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.55% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.96% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.65% 86.33%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.62% 93.99%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 85.43% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.11% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 84.51% 90.17%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 83.66% 89.44%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.61% 90.08%

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.
Rauvolfia serpentina

Cross-Links

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PubChem 11723922
LOTUS LTS0116868
wikiData Q105029523