Methyl 10-methoxy-6-(4-methoxyphenyl)-8-[2-(2-methylbutanoylamino)pyrrolidine-1-carbonyl]-9-oxo-7-phenyl-7,8-dihydro-[1,3]dioxolo[4,5-h][1]benzoxepine-6-carboxylate

Details

• Internal ID: d014eb0f-fa0f-4014-90ed-2182a7151c53
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: methyl 10-methoxy-6-(4-methoxyphenyl)-8-[2-(2-methylbutanoylamino)pyrrolidine-1-carbonyl]-9-oxo-7-phenyl-7,8-dihydro-[1,3]dioxolo[4,5-h][1]benzoxepine-6-carboxylate
• SMILES (Canonical): CCC(C)C(=O)NC1CCCN1C(=O)C2C(C(OC3=CC4=C(C(=C3C2=O)OC)OCO4)(C5=CC=C(C=C5)OC)C(=O)OC)C6=CC=CC=C6
• SMILES (Isomeric): CCC(C)C(=O)NC1CCCN1C(=O)C2C(C(OC3=CC4=C(C(=C3C2=O)OC)OCO4)(C5=CC=C(C=C5)OC)C(=O)OC)C6=CC=CC=C6
• InChI: InChI=1S/C37H40N2O10/c1-6-21(2)34(41)38-27-13-10-18-39(27)35(42)29-30(22-11-8-7-9-12-22)37(36(43)46-5,23-14-16-24(44-3)17-15-23)49-25-19-26-32(48-20-47-26)33(45-4)28(25)31(29)40/h7-9,11-12,14-17,19,21,27,29-30H,6,10,13,18,20H2,1-5H3,(H,38,41)
• InChI Key: OCAUDZRWYYOTLH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₀N₂O₁₀
• Molecular Weight: 672.70 g/mol
• Exact Mass: 672.26829548 g/mol
• Topological Polar Surface Area (TPSA): 139.00 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 4.59
• H-Bond Acceptor: 10
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9711	97.11%
Caco-2	-	0.7663	76.63%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.3918	39.18%
OATP2B1 inhibitior	-	0.7053	70.53%
OATP1B1 inhibitior	+	0.8405	84.05%
OATP1B3 inhibitior	+	0.9327	93.27%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7403	74.03%
BSEP inhibitior	+	0.9929	99.29%
P-glycoprotein inhibitior	+	0.9143	91.43%
P-glycoprotein substrate	+	0.6574	65.74%
CYP3A4 substrate	+	0.6931	69.31%
CYP2C9 substrate	+	0.8054	80.54%
CYP2D6 substrate	-	0.8428	84.28%
CYP3A4 inhibition	+	0.9296	92.96%
CYP2C9 inhibition	-	0.6588	65.88%
CYP2C19 inhibition	-	0.5773	57.73%
CYP2D6 inhibition	-	0.7107	71.07%
CYP1A2 inhibition	-	0.8311	83.11%
CYP2C8 inhibition	+	0.7423	74.23%
CYP inhibitory promiscuity	+	0.6556	65.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6053	60.53%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.9383	93.83%
Skin irritation	-	0.7852	78.52%
Skin corrosion	-	0.9334	93.34%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7979	79.79%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.5699	56.99%
skin sensitisation	-	0.8879	88.79%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.7888	78.88%
Acute Oral Toxicity (c)	III	0.6232	62.32%
Estrogen receptor binding	+	0.7652	76.52%
Androgen receptor binding	+	0.8063	80.63%
Thyroid receptor binding	+	0.6189	61.89%
Glucocorticoid receptor binding	+	0.8418	84.18%
Aromatase binding	+	0.5749	57.49%
PPAR gamma	+	0.7138	71.38%
Honey bee toxicity	-	0.7694	76.94%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9652	96.52%

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	99.32%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.78%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.42%	94.45%
CHEMBL2581	P07339	Cathepsin D	97.33%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.09%	96.77%
CHEMBL4208	P20618	Proteasome component C5	96.86%	90.00%
CHEMBL261	P00915	Carbonic anhydrase I	96.09%	96.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.83%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	94.33%	92.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.19%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.15%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.94%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.65%	95.89%
CHEMBL205	P00918	Carbonic anhydrase II	88.89%	98.44%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.16%	96.47%
CHEMBL5203	P33316	dUTP pyrophosphatase	88.03%	99.18%
CHEMBL340	P08684	Cytochrome P450 3A4	87.62%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.41%	96.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.08%	96.38%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.94%	93.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.44%	92.88%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.28%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.09%	99.23%
CHEMBL226	P30542	Adenosine A1 receptor	84.71%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.24%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.79%	93.99%
CHEMBL2535	P11166	Glucose transporter	83.66%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.27%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	83.13%	90.17%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.49%	95.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.66%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.51%	94.00%
CHEMBL5028	O14672	ADAM10	80.40%	97.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.21%	99.15%

Plants that contains it

• Aglaia edulis

Cross-Links

• PubChem: 85286435
• LOTUS: LTS0262254
• wikiData: Q105189254