4,11-Dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,12,13-triol

Details

• Internal ID: 91f26a75-82f3-4a54-851d-616bbb341b6f
• Taxonomy: Alkaloids and derivatives > Morphinans
• IUPAC Name: 4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,12,13-triol
• InChI: InChI=1S/C18H25NO5/c1-23-12-4-3-9-7-10-14-17(24-2)15(21)11(20)8-18(14,5-6-19-10)13(9)16(12)22/h3-4,10-11,14-15,17,19-22H,5-8H2,1-2H3
• InChI Key: MGGQYSQATPFJIW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₅NO₅
• Molecular Weight: 335.40 g/mol
• Exact Mass: 335.17327290 g/mol
• Topological Polar Surface Area (TPSA): 91.20 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.31
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9570	95.70%
Caco-2	-	0.5255	52.55%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6006	60.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9046	90.46%
OATP1B3 inhibitior	+	0.9560	95.60%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8229	82.29%
P-glycoprotein inhibitior	-	0.9203	92.03%
P-glycoprotein substrate	+	0.5781	57.81%
CYP3A4 substrate	+	0.6483	64.83%
CYP2C9 substrate	-	0.8106	81.06%
CYP2D6 substrate	+	0.5729	57.29%
CYP3A4 inhibition	-	0.9438	94.38%
CYP2C9 inhibition	-	0.9533	95.33%
CYP2C19 inhibition	-	0.8503	85.03%
CYP2D6 inhibition	-	0.6608	66.08%
CYP1A2 inhibition	-	0.7135	71.35%
CYP2C8 inhibition	-	0.6595	65.95%
CYP inhibitory promiscuity	-	0.9791	97.91%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6726	67.26%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9838	98.38%
Skin irritation	-	0.7141	71.41%
Skin corrosion	-	0.9135	91.35%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.6572	65.72%
skin sensitisation	-	0.8016	80.16%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.8802	88.02%
Acute Oral Toxicity (c)	III	0.5104	51.04%
Estrogen receptor binding	-	0.5310	53.10%
Androgen receptor binding	-	0.5751	57.51%
Thyroid receptor binding	+	0.6483	64.83%
Glucocorticoid receptor binding	-	0.5409	54.09%
Aromatase binding	-	0.6370	63.70%
PPAR gamma	-	0.6412	64.12%
Honey bee toxicity	-	0.8336	83.36%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	-	0.8157	81.57%

Targets

Proven Targets:

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	98.89%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.10%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.06%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.41%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.42%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	89.34%	94.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.20%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.90%	94.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.06%	97.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.88%	100.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	82.12%	95.56%
CHEMBL2535	P11166	Glucose transporter	80.98%	98.75%
CHEMBL2056	P21728	Dopamine D1 receptor	80.75%	91.00%
CHEMBL4208	P20618	Proteasome component C5	80.68%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.49%	86.33%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.47%	91.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75069392
• LOTUS: LTS0171090
• wikiData: Q105163314