9-Methoxy-10,22-dimethyl-4,17-dioxa-2,14,22-triazaheptacyclo[11.10.0.02,6.03,21.07,12.014,18.019,23]tricosa-7(12),9-diene-8,11-dione

Details

• Internal ID: 298e2dc2-7a92-4e12-9dc3-f4bfa955174e
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones
• IUPAC Name: 9-methoxy-10,22-dimethyl-4,17-dioxa-2,14,22-triazaheptacyclo[11.10.0.02,6.03,21.07,12.014,18.019,23]tricosa-7(12),9-diene-8,11-dione
• InChI: InChI=1S/C21H25N3O5/c1-8-17(25)13-12(18(26)19(8)27-3)11-7-29-21-10-6-9-14(22(10)2)16(24(11)21)15(13)23-4-5-28-20(9)23/h9-11,14-16,20-21H,4-7H2,1-3H3
• InChI Key: XJCIPQDWRFBBCW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₅N₃O₅
• Molecular Weight: 399.40 g/mol
• Exact Mass: 399.17942091 g/mol
• Topological Polar Surface Area (TPSA): 71.60 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): -0.49
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9649	96.49%
Caco-2	+	0.5996	59.96%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5699	56.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8848	88.48%
OATP1B3 inhibitior	+	0.9334	93.34%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.6425	64.25%
P-glycoprotein inhibitior	+	0.5995	59.95%
P-glycoprotein substrate	+	0.5543	55.43%
CYP3A4 substrate	+	0.6605	66.05%
CYP2C9 substrate	-	0.6056	60.56%
CYP2D6 substrate	-	0.7461	74.61%
CYP3A4 inhibition	-	0.9262	92.62%
CYP2C9 inhibition	-	0.8715	87.15%
CYP2C19 inhibition	-	0.8657	86.57%
CYP2D6 inhibition	-	0.9324	93.24%
CYP1A2 inhibition	-	0.8024	80.24%
CYP2C8 inhibition	-	0.7450	74.50%
CYP inhibitory promiscuity	-	0.9031	90.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.4748	47.48%
Eye corrosion	-	0.9829	98.29%
Eye irritation	-	0.9621	96.21%
Skin irritation	-	0.7757	77.57%
Skin corrosion	-	0.9289	92.89%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7464	74.64%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.5948	59.48%
skin sensitisation	-	0.8729	87.29%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.5582	55.82%
Acute Oral Toxicity (c)	III	0.6227	62.27%
Estrogen receptor binding	+	0.5545	55.45%
Androgen receptor binding	+	0.7137	71.37%
Thyroid receptor binding	-	0.5349	53.49%
Glucocorticoid receptor binding	+	0.5520	55.20%
Aromatase binding	-	0.6901	69.01%
PPAR gamma	+	0.6446	64.46%
Honey bee toxicity	-	0.6437	64.37%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	-	0.4546	45.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.57%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.14%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.65%	85.14%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.64%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.62%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.77%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.27%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.22%	86.33%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.27%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.46%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.87%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10250324
• LOTUS: LTS0261476
• wikiData: Q104201032