12-[2-(4-Hydroxyphenyl)ethyl]-18-methoxy-15-methyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-14-one

Details

• Internal ID: d41c2bec-3efb-4802-9080-ad7ab1d535c0
• Taxonomy: Organoheterocyclic compounds > Tetrahydroisoquinolines
• IUPAC Name: 12-[2-(4-hydroxyphenyl)ethyl]-18-methoxy-15-methyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-14-one
• SMILES (Canonical): CN1C2CC(C=CC23C(C1=O)N(CC4=CC5=C(C=C34)OCO5)CCC6=CC=C(C=C6)O)OC
• SMILES (Isomeric): CN1C2CC(C=CC23C(C1=O)N(CC4=CC5=C(C=C34)OCO5)CCC6=CC=C(C=C6)O)OC
• InChI: InChI=1S/C26H28N2O5/c1-27-23-12-19(31-2)7-9-26(23)20-13-22-21(32-15-33-22)11-17(20)14-28(24(26)25(27)30)10-8-16-3-5-18(29)6-4-16/h3-7,9,11,13,19,23-24,29H,8,10,12,14-15H2,1-2H3
• InChI Key: MNZZTIOCKJEHEP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₈N₂O₅
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.19982200 g/mol
• Topological Polar Surface Area (TPSA): 71.50 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.60
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9139	91.39%
Caco-2	-	0.5534	55.34%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5234	52.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8545	85.45%
OATP1B3 inhibitior	+	0.9384	93.84%
MATE1 inhibitior	-	0.8609	86.09%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9925	99.25%
P-glycoprotein inhibitior	+	0.9286	92.86%
P-glycoprotein substrate	+	0.6480	64.80%
CYP3A4 substrate	+	0.6852	68.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7008	70.08%
CYP3A4 inhibition	+	0.5804	58.04%
CYP2C9 inhibition	-	0.9054	90.54%
CYP2C19 inhibition	-	0.6644	66.44%
CYP2D6 inhibition	+	0.5458	54.58%
CYP1A2 inhibition	-	0.8205	82.05%
CYP2C8 inhibition	+	0.5644	56.44%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6167	61.67%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9692	96.92%
Skin irritation	-	0.7897	78.97%
Skin corrosion	-	0.9388	93.88%
Ames mutagenesis	-	0.6154	61.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8778	87.78%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	-	0.5697	56.97%
skin sensitisation	-	0.8771	87.71%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6216	62.16%
Acute Oral Toxicity (c)	III	0.7148	71.48%
Estrogen receptor binding	+	0.8585	85.85%
Androgen receptor binding	+	0.7833	78.33%
Thyroid receptor binding	+	0.6442	64.42%
Glucocorticoid receptor binding	+	0.8085	80.85%
Aromatase binding	+	0.5203	52.03%
PPAR gamma	+	0.6864	68.64%
Honey bee toxicity	-	0.6703	67.03%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.8377	83.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.19%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.73%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.21%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.43%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.79%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.69%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.60%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.29%	94.00%
CHEMBL240	Q12809	HERG	93.22%	89.76%
CHEMBL4208	P20618	Proteasome component C5	92.29%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.23%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.88%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.44%	97.09%
CHEMBL233	P35372	Mu opioid receptor	91.32%	97.93%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.85%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.78%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.91%	95.89%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	86.81%	82.38%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.28%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.12%	99.17%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	85.85%	99.09%
CHEMBL4040	P28482	MAP kinase ERK2	85.26%	83.82%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	84.27%	85.00%
CHEMBL3820	P35557	Hexokinase type IV	82.81%	91.96%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.80%	89.00%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	81.46%	91.43%
CHEMBL2535	P11166	Glucose transporter	81.45%	98.75%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	80.94%	96.69%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.85%	93.99%
CHEMBL3837	P07711	Cathepsin L	80.21%	96.61%

Plants that contains it

• Cyrtanthus obliquus

Cross-Links

• PubChem: 72768089
• LOTUS: LTS0222329
• wikiData: Q105168719