methyl (10R,12S,13S,14S,15S)-5-methoxy-15-methyl-9-oxo-16-oxa-8,18-diazahexacyclo[10.8.1.110,14.02,7.08,21.013,18]docosa-1(21),2(7),3,5-tetraene-12-carboxylate

Details

• Internal ID: 12eb0e30-c782-4fee-b6b3-ad98adeaa50e
• Taxonomy: Organoheterocyclic compounds > Pyrroloazepines
• IUPAC Name: methyl (10R,12S,13S,14S,15S)-5-methoxy-15-methyl-9-oxo-16-oxa-8,18-diazahexacyclo[10.8.1.110,14.02,7.08,21.013,18]docosa-1(21),2(7),3,5-tetraene-12-carboxylate
• InChI: InChI=1S/C23H26N2O5/c1-12-17-8-13-10-23(22(27)29-3)19(17)24(11-30-12)7-6-16-15-5-4-14(28-2)9-18(15)25(20(16)23)21(13)26/h4-5,9,12-13,17,19H,6-8,10-11H2,1-3H3/t12-,13+,17+,19-,23-/m0/s1
• InChI Key: DNEVHIXJXTXNST-ZCXXRNCPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₆N₂O₅
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.18417193 g/mol
• Topological Polar Surface Area (TPSA): 70.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.34
• 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	+	0.9327	93.27%
Caco-2	+	0.7735	77.35%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Lysosomes	0.4805	48.05%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8885	88.85%
OATP1B3 inhibitior	+	0.9357	93.57%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.4646	46.46%
P-glycoprotein inhibitior	+	0.6928	69.28%
P-glycoprotein substrate	+	0.7400	74.00%
CYP3A4 substrate	+	0.6898	68.98%
CYP2C9 substrate	-	0.8103	81.03%
CYP2D6 substrate	-	0.8494	84.94%
CYP3A4 inhibition	+	0.7808	78.08%
CYP2C9 inhibition	-	0.8040	80.40%
CYP2C19 inhibition	-	0.6861	68.61%
CYP2D6 inhibition	-	0.8559	85.59%
CYP1A2 inhibition	-	0.7664	76.64%
CYP2C8 inhibition	+	0.5434	54.34%
CYP inhibitory promiscuity	-	0.5424	54.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6412	64.12%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.9795	97.95%
Skin irritation	-	0.8129	81.29%
Skin corrosion	-	0.9435	94.35%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3640	36.40%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8748	87.48%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.8520	85.20%
Acute Oral Toxicity (c)	III	0.6211	62.11%
Estrogen receptor binding	+	0.6259	62.59%
Androgen receptor binding	+	0.7195	71.95%
Thyroid receptor binding	-	0.4940	49.40%
Glucocorticoid receptor binding	+	0.7578	75.78%
Aromatase binding	+	0.5991	59.91%
PPAR gamma	+	0.5658	56.58%
Honey bee toxicity	-	0.7688	76.88%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9200	92.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.40%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.74%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.44%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.08%	95.56%
CHEMBL205	P00918	Carbonic anhydrase II	92.34%	98.44%
CHEMBL4208	P20618	Proteasome component C5	91.13%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.02%	94.45%
CHEMBL2581	P07339	Cathepsin D	88.39%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.29%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.95%	89.00%
CHEMBL2535	P11166	Glucose transporter	86.92%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	86.79%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.66%	91.07%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.19%	96.77%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.17%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.51%	92.62%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.34%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.25%	97.09%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.08%	100.00%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	84.90%	90.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.94%	99.23%
CHEMBL255	P29275	Adenosine A2b receptor	81.57%	98.59%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.05%	97.14%

Plants that contains it

• Tabernaemontana corymbosa

Cross-Links

• PubChem: 102021678
• LOTUS: LTS0044112
• wikiData: Q104985527