17,18-Dimethoxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15,17,19-triene-13,21-dione

Details

• Internal ID: 65a548a3-8d79-462b-90d9-b179c48b8bb0
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
• IUPAC Name: 17,18-dimethoxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15,17,19-triene-13,21-dione
• InChI: InChI=1S/C24H28N2O6/c1-25-5-4-23-12-6-15(29-2)16(30-3)8-14(12)26-20(28)9-17-21(22(23)26)13(7-18(23)27)24(11-25)19(32-24)10-31-17/h6,8,13,17,19,21-22H,4-5,7,9-11H2,1-3H3
• InChI Key: RYJBYRAOLAWKPE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₈N₂O₆
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.19473662 g/mol
• Topological Polar Surface Area (TPSA): 80.80 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 1.14
• H-Bond Acceptor: 7
• 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	+	0.9492	94.92%
Caco-2	+	0.7816	78.16%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4770	47.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9096	90.96%
OATP1B3 inhibitior	+	0.9359	93.59%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8090	80.90%
P-glycoprotein inhibitior	+	0.6921	69.21%
P-glycoprotein substrate	+	0.5360	53.60%
CYP3A4 substrate	+	0.6719	67.19%
CYP2C9 substrate	-	0.7987	79.87%
CYP2D6 substrate	+	0.4269	42.69%
CYP3A4 inhibition	-	0.7852	78.52%
CYP2C9 inhibition	-	0.8156	81.56%
CYP2C19 inhibition	-	0.8117	81.17%
CYP2D6 inhibition	-	0.9049	90.49%
CYP1A2 inhibition	-	0.8976	89.76%
CYP2C8 inhibition	-	0.6261	62.61%
CYP inhibitory promiscuity	-	0.9204	92.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5789	57.89%
Eye corrosion	-	0.9865	98.65%
Eye irritation	-	0.9567	95.67%
Skin irritation	-	0.8054	80.54%
Skin corrosion	-	0.9416	94.16%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4186	41.86%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.5327	53.27%
skin sensitisation	-	0.8659	86.59%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.4736	47.36%
Acute Oral Toxicity (c)	III	0.6754	67.54%
Estrogen receptor binding	+	0.7140	71.40%
Androgen receptor binding	+	0.7218	72.18%
Thyroid receptor binding	-	0.5074	50.74%
Glucocorticoid receptor binding	+	0.7785	77.85%
Aromatase binding	+	0.5694	56.94%
PPAR gamma	+	0.6061	60.61%
Honey bee toxicity	-	0.7972	79.72%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.8482	84.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.02%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.74%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.11%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.82%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.70%	96.09%
CHEMBL204	P00734	Thrombin	94.20%	96.01%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	94.17%	93.40%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.82%	90.71%
CHEMBL230	P35354	Cyclooxygenase-2	91.88%	89.63%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	91.39%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.32%	96.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	87.53%	97.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.61%	99.23%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	85.80%	98.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.46%	92.94%
CHEMBL1937	Q92769	Histone deacetylase 2	85.00%	94.75%
CHEMBL2581	P07339	Cathepsin D	84.62%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.46%	95.89%
CHEMBL4302	P08183	P-glycoprotein 1	84.17%	92.98%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	83.80%	98.99%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.56%	96.00%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	83.08%	92.68%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	81.84%	96.39%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	81.46%	95.53%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.19%	94.42%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	80.98%	95.34%
CHEMBL4158	P49327	Fatty acid synthase	80.77%	82.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.17%	97.14%

Plants that contains it

• Strychnos icaja

Cross-Links

• PubChem: 73823636
• LOTUS: LTS0057254
• wikiData: Q105247650