Crotonosine

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	af52b5b5-dd7e-4b6a-864b-9f58881e78a0
Taxonomy	Alkaloids and derivatives > Proaporphines
IUPAC Name	(4R)-10-hydroxy-11-methoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one
SMILES (Canonical)	COC1=C(C=C2CCNC3C2=C1C4(C3)C=CC(=O)C=C4)O
SMILES (Isomeric)	COC1=C(C=C2CCN[C@H]3C2=C1C4(C3)C=CC(=O)C=C4)O
InChI	InChI=1S/C17H17NO3/c1-21-16-13(20)8-10-4-7-18-12-9-17(15(16)14(10)12)5-2-11(19)3-6-17/h2-3,5-6,8,12,18,20H,4,7,9H2,1H3/t12-/m1/s1
InChI Key	BYJAWHGHAOZTGW-GFCCVEGCSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₁₇H₁₇NO₃
Molecular Weight	283.32 g/mol
Exact Mass	283.12084340 g/mol
Topological Polar Surface Area (TPSA)	58.60 Å²
XlogP	1.70

Synonyms

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2241-43-2

Spiro[2,5-cyclohexadiene-1,7'(1'H)-cyclopent[ij]isoquinolin]-4-one, 2',3',8',8'a-tetrahydro-5'-hydroxy-6'-methoxy-, (R)-

BYJAWHGHAOZTGW-GFCCVEGCSA-N

(4R)-10-hydroxy-11-methoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.62%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.64%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.68%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.12%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	92.21%	91.49%
CHEMBL1937	Q92769	Histone deacetylase 2	91.04%	94.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.51%	85.14%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.40%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.35%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.86%	94.00%
CHEMBL2535	P11166	Glucose transporter	86.39%	98.75%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.03%	91.03%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.76%	93.40%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.72%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.31%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.78%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.69%	100.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	84.41%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.25%	86.33%
CHEMBL4208	P20618	Proteasome component C5	82.40%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.95%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.80%	92.62%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.57%	97.25%
CHEMBL2581	P07339	Cathepsin D	81.57%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.97%	95.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.61%	93.03%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	80.45%	100.00%

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.