[(1R,10R,16S)-13-formyl-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate

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	66fad2eb-7969-46de-8b7d-fef96200add0
Taxonomy	Alkaloids and derivatives > Ajmaline-sarpagine alkaloids
IUPAC Name	[(1R,10R,16S)-13-formyl-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
SMILES (Canonical)	CC1C(C2CC3N1C4C2C(C5(C4)C3=NC6=CC=CC=C56)OC(=O)C)C=O
SMILES (Isomeric)	CC1C(C2C[C@H]3N1[C@@H]4C2C([C@@]5(C4)C3=NC6=CC=CC=C56)OC(=O)C)C=O
InChI	InChI=1S/C21H22N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,9-10,12-13,16-18,20H,7-8H2,1-2H3/t10?,12?,13?,16-,17+,18?,20?,21-/m1/s1
InChI Key	GDXJMOGWONJRHL-LMNTWQMHSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₁H₂₂N₂O₃
Molecular Weight	350.40 g/mol
Exact Mass	350.16304257 g/mol
Topological Polar Surface Area (TPSA)	59.00 Å²
XlogP	1.60

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.14%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.78%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.25%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.52%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.96%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.58%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	87.42%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.54%	94.45%
CHEMBL5028	O14672	ADAM10	84.85%	97.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.48%	94.62%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.80%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.78%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.09%	97.09%

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.