methyl (13E)-13-ethylidene-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6,8(17)-tetraene-18-carboxylate

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

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Details

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Internal ID	f67b812c-e2ec-4568-9d08-eb401204ac27
Taxonomy	Alkaloids and derivatives > Pleiocarpaman alkaloids
IUPAC Name	methyl (13E)-13-ethylidene-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6,8(17)-tetraene-18-carboxylate
SMILES (Canonical)	CC=C1CN2CCC3=C4C2CC1C(N4C5=CC=CC=C35)C(=O)OC
SMILES (Isomeric)	C/C=C\1/CN2CCC3=C4C2CC1C(N4C5=CC=CC=C35)C(=O)OC
InChI	InChI=1S/C20H22N2O2/c1-3-12-11-21-9-8-14-13-6-4-5-7-16(13)22-18(14)17(21)10-15(12)19(22)20(23)24-2/h3-7,15,17,19H,8-11H2,1-2H3/b12-3-
InChI Key	NTMOAQDHNZYZMZ-BASWHVEKSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₂₂N₂O₂
Molecular Weight	322.40 g/mol
Exact Mass	322.168127949 g/mol
Topological Polar Surface Area (TPSA)	34.50 Å²
XlogP	2.50

Synonyms

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There are no found synonyms.

2D Structure

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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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.04%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.54%	96.09%
CHEMBL2535	P11166	Glucose transporter	89.04%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.78%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.75%	91.11%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.67%	95.83%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.12%	94.45%
CHEMBL5028	O14672	ADAM10	84.99%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.51%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.78%	85.14%
CHEMBL1914	P06276	Butyrylcholinesterase	80.60%	95.00%

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.

Alstonia angustifolia