(1R,12S)-15-methoxy-1-methyl-5,7-dioxa-1-azoniapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-16-ol

Details

• Internal ID: 93fd0519-1934-40dd-9b2e-749fb0387598
• Taxonomy: Organoheterocyclic compounds > Tetrahydroisoquinolines
• IUPAC Name: (1R,12S)-15-methoxy-1-methyl-5,7-dioxa-1-azoniapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-16-ol
• InChI: InChI=1S/C19H19NO4/c1-20-4-3-11-6-16(21)17(22-2)8-13(11)15(20)5-12-7-18-19(9-14(12)20)24-10-23-18/h6-9,15H,3-5,10H2,1-2H3/p+1/t15-,20-/m0/s1
• InChI Key: GQIZBMAOHHBERD-YWZLYKJASA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀NO₄+
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.13923312 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.92
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9640	96.40%
Caco-2	+	0.7545	75.45%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Lysosomes	0.4724	47.24%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.9042	90.42%
OATP1B3 inhibitior	+	0.9415	94.15%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.7739	77.39%
P-glycoprotein inhibitior	-	0.5902	59.02%
P-glycoprotein substrate	-	0.8184	81.84%
CYP3A4 substrate	+	0.6011	60.11%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	+	0.3874	38.74%
CYP3A4 inhibition	+	0.6066	60.66%
CYP2C9 inhibition	-	0.9037	90.37%
CYP2C19 inhibition	-	0.6057	60.57%
CYP2D6 inhibition	+	0.6832	68.32%
CYP1A2 inhibition	-	0.5951	59.51%
CYP2C8 inhibition	-	0.5711	57.11%
CYP inhibitory promiscuity	-	0.6934	69.34%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5870	58.70%
Eye corrosion	-	0.9865	98.65%
Eye irritation	-	0.7135	71.35%
Skin irritation	-	0.7820	78.20%
Skin corrosion	-	0.9383	93.83%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3927	39.27%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8552	85.52%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.6838	68.38%
Acute Oral Toxicity (c)	III	0.6561	65.61%
Estrogen receptor binding	+	0.8356	83.56%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.8001	80.01%
Glucocorticoid receptor binding	+	0.7974	79.74%
Aromatase binding	+	0.5824	58.24%
PPAR gamma	+	0.7639	76.39%
Honey bee toxicity	-	0.8039	80.39%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5551	55.51%
Fish aquatic toxicity	+	0.9566	95.66%

Targets

Proven Targets:

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	98.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.87%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.87%	94.45%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	93.52%	82.67%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.19%	85.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.05%	96.77%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.70%	92.62%
CHEMBL261	P00915	Carbonic anhydrase I	91.28%	96.76%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	89.24%	80.96%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.22%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.96%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.84%	95.56%
CHEMBL3438	Q05513	Protein kinase C zeta	88.75%	88.48%
CHEMBL2581	P07339	Cathepsin D	87.46%	98.95%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	87.34%	91.79%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.86%	93.99%
CHEMBL2535	P11166	Glucose transporter	85.46%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.45%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.43%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	85.32%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.26%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.26%	95.89%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	82.21%	96.86%
CHEMBL213	P08588	Beta-1 adrenergic receptor	81.90%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.19%	100.00%
CHEMBL2056	P21728	Dopamine D1 receptor	80.85%	91.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.82%	89.50%

Plants that contains it

• Cryptocarya phyllostemon

Cross-Links

• PubChem: 14378045
• LOTUS: LTS0091066
• wikiData: Q105015419