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

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	ce4fb456-2775-48e1-9747-140b860d7331
Taxonomy	Alkaloids and derivatives > Proaporphines
IUPAC Name	11-hydroxy-10-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(C2=C3C(CC24C=CC(=O)C=C4)NCCC3=C1)O
SMILES (Isomeric)	COC1=C(C2=C3C(CC24C=CC(=O)C=C4)NCCC3=C1)O
InChI	InChI=1S/C17H17NO3/c1-21-13-8-10-4-7-18-12-9-17(5-2-11(19)3-6-17)15(14(10)12)16(13)20/h2-3,5-6,8,12,18,20H,4,7,9H2,1H3
InChI Key	LCAZZISCNMBVKG-UHFFFAOYSA-N
Popularity	0 references 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
Atomic LogP (AlogP)	1.92
H-Bond Acceptor	4
H-Bond Donor	2
Rotatable Bonds	1

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 (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	-	0.5143	51.43%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7606	76.06%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.9341	93.41%
OATP1B3 inhibitior	+	0.9614	96.14%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.5752	57.52%
P-glycoprotein inhibitior	-	0.8704	87.04%
P-glycoprotein substrate	+	0.5067	50.67%
CYP3A4 substrate	+	0.6518	65.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6617	66.17%
CYP3A4 inhibition	-	0.6119	61.19%
CYP2C9 inhibition	-	0.7999	79.99%
CYP2C19 inhibition	-	0.7408	74.08%
CYP2D6 inhibition	-	0.5076	50.76%
CYP1A2 inhibition	-	0.6785	67.85%
CYP2C8 inhibition	-	0.6610	66.10%
CYP inhibitory promiscuity	-	0.6446	64.46%
UGT catelyzed	+	0.7362	73.62%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6064	60.64%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9738	97.38%
Skin irritation	-	0.6717	67.17%
Skin corrosion	-	0.9265	92.65%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5074	50.74%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	-	0.5904	59.04%
skin sensitisation	-	0.7658	76.58%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.8247	82.47%
Acute Oral Toxicity (c)	III	0.5221	52.21%
Estrogen receptor binding	-	0.4789	47.89%
Androgen receptor binding	+	0.5333	53.33%
Thyroid receptor binding	-	0.5274	52.74%
Glucocorticoid receptor binding	-	0.6347	63.47%
Aromatase binding	+	0.5952	59.52%
PPAR gamma	+	0.5313	53.13%
Honey bee toxicity	-	0.8535	85.35%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.5149	51.49%
Fish aquatic toxicity	-	0.4875	48.75%

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	97.63%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.21%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.12%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.32%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.01%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.43%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.38%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.86%	92.94%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.78%	93.99%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	90.75%	91.03%
CHEMBL1937	Q92769	Histone deacetylase 2	88.98%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.86%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	86.01%	91.49%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.19%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.86%	86.33%
CHEMBL2056	P21728	Dopamine D1 receptor	84.65%	91.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.03%	92.62%
CHEMBL213	P08588	Beta-1 adrenergic receptor	83.91%	95.56%
CHEMBL2535	P11166	Glucose transporter	83.66%	98.75%
CHEMBL2581	P07339	Cathepsin D	83.07%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.70%	99.23%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	82.41%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.66%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	80.97%	91.19%
CHEMBL4208	P20618	Proteasome component C5	80.83%	90.00%

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.