[2-(2-Methoxy-2-oxoethyl)-5,5-dimethyloxolan-2-yl] 4-methoxy-17,19-dioxa-10-azapentacyclo[12.7.0.02,6.06,10.016,20]henicosa-1(21),4,14,16(20)-tetraene-3-carboxylate

Details

• Internal ID: ab3aef46-a254-44e0-8ad5-50b1a9af918b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzazocines
• IUPAC Name: [2-(2-methoxy-2-oxoethyl)-5,5-dimethyloxolan-2-yl] 4-methoxy-17,19-dioxa-10-azapentacyclo[12.7.0.02,6.06,10.016,20]henicosa-1(21),4,14,16(20)-tetraene-3-carboxylate
• InChI: InChI=1S/C29H37NO8/c1-27(2)9-10-29(38-27,16-23(31)34-4)37-26(32)24-22(33-3)15-28-8-6-12-30(28)11-5-7-18-13-20-21(36-17-35-20)14-19(18)25(24)28/h13-15,24-25H,5-12,16-17H2,1-4H3
• InChI Key: QJMZIBVOUKSWIL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₇NO₈
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.25191714 g/mol
• Topological Polar Surface Area (TPSA): 92.80 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.83
• H-Bond Acceptor: 9
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9686	96.86%
Caco-2	-	0.5376	53.76%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6351	63.51%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.8568	85.68%
OATP1B3 inhibitior	+	0.9187	91.87%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9831	98.31%
P-glycoprotein inhibitior	+	0.8504	85.04%
P-glycoprotein substrate	+	0.5366	53.66%
CYP3A4 substrate	+	0.6892	68.92%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7709	77.09%
CYP3A4 inhibition	+	0.7755	77.55%
CYP2C9 inhibition	-	0.9370	93.70%
CYP2C19 inhibition	-	0.8197	81.97%
CYP2D6 inhibition	-	0.7747	77.47%
CYP1A2 inhibition	-	0.8389	83.89%
CYP2C8 inhibition	+	0.5252	52.52%
CYP inhibitory promiscuity	-	0.8530	85.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Danger	0.4244	42.44%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.9463	94.63%
Skin irritation	-	0.7920	79.20%
Skin corrosion	-	0.9323	93.23%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7392	73.92%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	-	0.5548	55.48%
skin sensitisation	-	0.8125	81.25%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.6790	67.90%
Acute Oral Toxicity (c)	III	0.7250	72.50%
Estrogen receptor binding	+	0.7584	75.84%
Androgen receptor binding	+	0.7477	74.77%
Thyroid receptor binding	+	0.6460	64.60%
Glucocorticoid receptor binding	+	0.8414	84.14%
Aromatase binding	+	0.6584	65.84%
PPAR gamma	+	0.5465	54.65%
Honey bee toxicity	-	0.7657	76.57%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9650	96.50%

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	98.82%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.79%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.55%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.99%	91.11%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	93.83%	92.62%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.24%	96.77%
CHEMBL2581	P07339	Cathepsin D	91.82%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.53%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	85.46%	91.19%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.30%	85.30%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.08%	89.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	84.33%	90.24%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.91%	90.71%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	83.64%	90.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.26%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.23%	95.56%
CHEMBL261	P00915	Carbonic anhydrase I	82.19%	96.76%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.79%	89.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.43%	95.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.94%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.64%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.47%	95.89%
CHEMBL5028	O14672	ADAM10	80.05%	97.50%

Plants that contains it

• Cephalotaxus fortunei

Cross-Links

• PubChem: 5318971
• NPASS: NPC151007