7,8-Dimethoxy-12-methyl-17,19-dioxa-12-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one

Details

• Internal ID: 819fbb6e-77de-4171-a0b3-feba07520a11
• Taxonomy: Organoheterocyclic compounds > Dibenzazecins
• IUPAC Name: 7,8-dimethoxy-12-methyl-17,19-dioxa-12-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one
• SMILES (Canonical): CN1CCC2=C(CC(=O)C3=CC4=C(C=C3C1)OCO4)C=CC(=C2OC)OC
• SMILES (Isomeric): CN1CCC2=C(CC(=O)C3=CC4=C(C=C3C1)OCO4)C=CC(=C2OC)OC
• InChI: InChI=1S/C21H23NO5/c1-22-7-6-15-13(4-5-18(24-2)21(15)25-3)8-17(23)16-10-20-19(26-12-27-20)9-14(16)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3
• InChI Key: NGFLTEGALWMQIJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₃NO₅
• Molecular Weight: 369.40 g/mol
• Exact Mass: 369.15762283 g/mol
• Topological Polar Surface Area (TPSA): 57.20 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.85
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9666	96.66%
Caco-2	+	0.9306	93.06%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.5324	53.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9354	93.54%
OATP1B3 inhibitior	+	0.9410	94.10%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.7337	73.37%
P-glycoprotein inhibitior	+	0.7996	79.96%
P-glycoprotein substrate	-	0.6527	65.27%
CYP3A4 substrate	+	0.6087	60.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4730	47.30%
CYP3A4 inhibition	+	0.7648	76.48%
CYP2C9 inhibition	-	0.9119	91.19%
CYP2C19 inhibition	+	0.7601	76.01%
CYP2D6 inhibition	+	0.8451	84.51%
CYP1A2 inhibition	-	0.8856	88.56%
CYP2C8 inhibition	-	0.8578	85.78%
CYP inhibitory promiscuity	-	0.6993	69.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5594	55.94%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.9401	94.01%
Skin irritation	-	0.8261	82.61%
Skin corrosion	-	0.9481	94.81%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6465	64.65%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8610	86.10%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6552	65.52%
Estrogen receptor binding	+	0.6917	69.17%
Androgen receptor binding	+	0.5451	54.51%
Thyroid receptor binding	-	0.6322	63.22%
Glucocorticoid receptor binding	+	0.7104	71.04%
Aromatase binding	-	0.6652	66.52%
PPAR gamma	+	0.6386	63.86%
Honey bee toxicity	-	0.8398	83.98%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9529	95.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	99.67%	96.77%
CHEMBL2581	P07339	Cathepsin D	96.22%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.06%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	95.96%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.18%	96.09%
CHEMBL4208	P20618	Proteasome component C5	93.85%	90.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	92.68%	82.38%
CHEMBL5747	Q92793	CREB-binding protein	92.14%	95.12%
CHEMBL2535	P11166	Glucose transporter	92.13%	98.75%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	91.87%	90.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.98%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.88%	93.99%
CHEMBL2056	P21728	Dopamine D1 receptor	89.94%	91.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.47%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.31%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.16%	99.17%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	84.52%	82.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.58%	91.11%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	82.95%	92.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.94%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.78%	94.45%
CHEMBL240	Q12809	HERG	81.01%	89.76%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	80.49%	95.53%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	80.15%	96.86%

Plants that contains it

• Corydalis yanhusuo

Cross-Links

• PubChem: 163090641
• LOTUS: LTS0038525
• wikiData: Q105178873