(1S,14R,15E,18R)-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-one

Details

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Internal ID 7e70f6e7-de12-407d-9194-11ed3bd005e7
Taxonomy Alkaloids and derivatives > Vobasan alkaloids
IUPAC Name (1S,14R,15E,18R)-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-one
SMILES (Canonical) CC=C1CN(C2CC3=C(C(=O)CC1C2CO)NC4=CC=CC=C34)C
SMILES (Isomeric) C/C=C\1/CN([C@H]2CC3=C(C(=O)C[C@@H]1[C@H]2CO)NC4=CC=CC=C34)C
InChI InChI=1S/C20H24N2O2/c1-3-12-10-22(2)18-8-15-13-6-4-5-7-17(13)21-20(15)19(24)9-14(12)16(18)11-23/h3-7,14,16,18,21,23H,8-11H2,1-2H3/b12-3-/t14-,16+,18-/m0/s1
InChI Key PXFBZOLANLWPMH-UYSWTIJWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H24N2O2
Molecular Weight 324.40 g/mol
Exact Mass 324.183778013 g/mol
Topological Polar Surface Area (TPSA) 56.30 Ų
XlogP 2.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,14R,15E,18R)-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-one

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
CHEMBL2581 P07339 Cathepsin D 97.02% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.98% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.80% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.54% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.85% 94.45%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.18% 93.99%
CHEMBL255 P29275 Adenosine A2b receptor 88.83% 98.59%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.29% 89.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 87.29% 88.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.86% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.62% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.58% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.10% 99.23%

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.
Tabernaemontana bovina
Tabernaemontana pachysiphon

Cross-Links

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PubChem 163015309
LOTUS LTS0076125
wikiData Q105216154