7,17-Dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14(19),15,17-hexaene-18-carboxylic acid

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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	7a51cff2-fed1-4cb9-88ac-fcd5c0dce8dd
Taxonomy	Alkaloids and derivatives > Aporphines
IUPAC Name	7,17-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14(19),15,17-hexaene-18-carboxylic acid
SMILES (Canonical)	COC1=C(C2=C(CC3C4=C(CCN3)C(=C5C(=C42)OCO5)OC)C=C1)C(=O)O
SMILES (Isomeric)	COC1=C(C2=C(CC3C4=C(CCN3)C(=C5C(=C42)OCO5)OC)C=C1)C(=O)O
InChI	InChI=1S/C20H19NO6/c1-24-12-4-3-9-7-11-14-10(5-6-21-11)17(25-2)19-18(26-8-27-19)16(14)13(9)15(12)20(22)23/h3-4,11,21H,5-8H2,1-2H3,(H,22,23)
InChI Key	NUPZSCVEOLWYJE-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₁₉NO₆
Molecular Weight	369.40 g/mol
Exact Mass	369.12123733 g/mol
Topological Polar Surface Area (TPSA)	86.20 Å²
XlogP	0.00

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	98.25%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.71%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.08%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.40%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.77%	91.11%
CHEMBL4208	P20618	Proteasome component C5	88.64%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.44%	97.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.04%	93.99%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.63%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.53%	92.62%
CHEMBL2535	P11166	Glucose transporter	84.40%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.32%	95.89%
CHEMBL2581	P07339	Cathepsin D	83.43%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.54%	96.77%
CHEMBL340	P08684	Cytochrome P450 3A4	81.02%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.95%	93.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.29%	89.00%

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.