methyl (1R,9R,12R,21S)-4-methoxy-15,20-dioxo-19-oxa-8,16-diazahexacyclo[10.6.4.01,9.02,7.09,21.012,16]docosa-2(7),3,5,13-tetraene-8-carboxylate

Details

• Internal ID: f741f62a-3d5d-4ec5-994d-3d2ffd6577a0
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives > Indolecarboxylic acids
• IUPAC Name: methyl (1R,9R,12R,21S)-4-methoxy-15,20-dioxo-19-oxa-8,16-diazahexacyclo[10.6.4.01,9.02,7.09,21.012,16]docosa-2(7),3,5,13-tetraene-8-carboxylate
• InChI: InChI=1S/C22H22N2O6/c1-28-13-3-4-16-14(11-13)22-9-10-23-17(25)5-6-20(23)7-8-21(22,24(16)19(27)29-2)15(12-20)18(26)30-22/h3-6,11,15H,7-10,12H2,1-2H3/t15-,20-,21-,22-/m1/s1
• InChI Key: LWYNGDLSBSXGBG-FPHUIIFBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₂N₂O₆
• Molecular Weight: 410.40 g/mol
• Exact Mass: 410.14778643 g/mol
• Topological Polar Surface Area (TPSA): 85.40 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 2.11
• H-Bond Acceptor: 6
• 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	+	0.9811	98.11%
Caco-2	+	0.6466	64.66%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7042	70.42%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.8803	88.03%
OATP1B3 inhibitior	+	0.9379	93.79%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8284	82.84%
P-glycoprotein inhibitior	+	0.6693	66.93%
P-glycoprotein substrate	+	0.5511	55.11%
CYP3A4 substrate	+	0.6781	67.81%
CYP2C9 substrate	-	0.8035	80.35%
CYP2D6 substrate	-	0.8257	82.57%
CYP3A4 inhibition	+	0.6023	60.23%
CYP2C9 inhibition	-	0.5719	57.19%
CYP2C19 inhibition	+	0.5825	58.25%
CYP2D6 inhibition	-	0.9387	93.87%
CYP1A2 inhibition	-	0.7759	77.59%
CYP2C8 inhibition	-	0.7244	72.44%
CYP inhibitory promiscuity	-	0.5868	58.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5345	53.45%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.9201	92.01%
Skin irritation	-	0.8338	83.38%
Skin corrosion	-	0.9500	95.00%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6988	69.88%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.5832	58.32%
skin sensitisation	-	0.8754	87.54%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.4878	48.78%
Acute Oral Toxicity (c)	III	0.7450	74.50%
Estrogen receptor binding	+	0.8431	84.31%
Androgen receptor binding	+	0.7655	76.55%
Thyroid receptor binding	+	0.5810	58.10%
Glucocorticoid receptor binding	+	0.7186	71.86%
Aromatase binding	+	0.5888	58.88%
PPAR gamma	+	0.5580	55.80%
Honey bee toxicity	-	0.8767	87.67%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9747	97.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.35%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.85%	91.11%
CHEMBL4208	P20618	Proteasome component C5	96.21%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.77%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.34%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.52%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.90%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.19%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.76%	91.07%
CHEMBL2581	P07339	Cathepsin D	88.65%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.35%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.93%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.21%	97.14%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	85.64%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.33%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.03%	92.62%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.78%	91.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.27%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.77%	99.23%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.38%	89.05%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	80.12%	92.67%

Plants that contains it

• Kopsia tenuis
• Panax japonicus

Cross-Links

• PubChem: 101354337
• LOTUS: LTS0000721
• wikiData: Q105324424