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

Details

• Internal ID: 553e8096-0778-4d59-a332-86541638c532
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: methyl (6R,7S,8R)-10-methoxy-6-(4-methoxyphenyl)-8-[(2S)-2-(2-methylpropanoylamino)pyrrolidine-1-carbonyl]-9-oxo-7-phenyl-7,8-dihydro-[1,3]dioxolo[4,5-h][1]benzoxepine-6-carboxylate
• SMILES (Canonical): CC(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): CC(C)C(=O)N[C@@H]1CCCN1C(=O)[C@@H]2[C@H]([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/C36H38N2O10/c1-20(2)33(40)37-26-12-9-17-38(26)34(41)28-29(21-10-7-6-8-11-21)36(35(42)45-5,22-13-15-23(43-3)16-14-22)48-24-18-25-31(47-19-46-25)32(44-4)27(24)30(28)39/h6-8,10-11,13-16,18,20,26,28-29H,9,12,17,19H2,1-5H3,(H,37,40)/t26-,28+,29+,36-/m0/s1
• InChI Key: MVYWULHEWFKICS-HNDTTWSESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₈N₂O₁₀
• Molecular Weight: 658.70 g/mol
• Exact Mass: 658.25264541 g/mol
• Topological Polar Surface Area (TPSA): 139.00 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 4.20
• H-Bond Acceptor: 10
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9586	95.86%
Caco-2	-	0.7713	77.13%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.4558	45.58%
OATP2B1 inhibitior	-	0.7108	71.08%
OATP1B1 inhibitior	+	0.8680	86.80%
OATP1B3 inhibitior	+	0.9324	93.24%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7609	76.09%
BSEP inhibitior	+	0.9896	98.96%
P-glycoprotein inhibitior	+	0.9200	92.00%
P-glycoprotein substrate	+	0.5778	57.78%
CYP3A4 substrate	+	0.6939	69.39%
CYP2C9 substrate	+	0.8054	80.54%
CYP2D6 substrate	-	0.8428	84.28%
CYP3A4 inhibition	+	0.9525	95.25%
CYP2C9 inhibition	-	0.6749	67.49%
CYP2C19 inhibition	-	0.5761	57.61%
CYP2D6 inhibition	-	0.7251	72.51%
CYP1A2 inhibition	-	0.7746	77.46%
CYP2C8 inhibition	+	0.6966	69.66%
CYP inhibitory promiscuity	+	0.5168	51.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6034	60.34%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.9392	93.92%
Skin irritation	-	0.7884	78.84%
Skin corrosion	-	0.9343	93.43%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8022	80.22%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5574	55.74%
skin sensitisation	-	0.8788	87.88%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.6447	64.47%
Acute Oral Toxicity (c)	III	0.6174	61.74%
Estrogen receptor binding	+	0.7682	76.82%
Androgen receptor binding	+	0.8086	80.86%
Thyroid receptor binding	+	0.6197	61.97%
Glucocorticoid receptor binding	+	0.8287	82.87%
Aromatase binding	+	0.5581	55.81%
PPAR gamma	+	0.6737	67.37%
Honey bee toxicity	-	0.7737	77.37%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9452	94.52%

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	99.37%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.49%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.32%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.72%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.71%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.60%	94.45%
CHEMBL4208	P20618	Proteasome component C5	96.31%	90.00%
CHEMBL261	P00915	Carbonic anhydrase I	95.28%	96.76%
CHEMBL2581	P07339	Cathepsin D	94.74%	98.95%
CHEMBL205	P00918	Carbonic anhydrase II	93.26%	98.44%
CHEMBL204	P00734	Thrombin	92.95%	96.01%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	92.38%	92.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.32%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.22%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	90.25%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.22%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.64%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.39%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.30%	97.09%
CHEMBL5203	P33316	dUTP pyrophosphatase	87.94%	99.18%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.96%	99.15%
CHEMBL2535	P11166	Glucose transporter	86.10%	98.75%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.10%	92.88%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.48%	96.47%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.47%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.57%	90.71%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.95%	95.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.39%	96.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.99%	93.99%
CHEMBL5028	O14672	ADAM10	81.63%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.51%	86.33%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.50%	98.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.15%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.40%	96.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.30%	89.00%
CHEMBL240	Q12809	HERG	80.12%	89.76%

Plants that contains it

• Aglaia edulis

Cross-Links

• PubChem: 101039451
• LOTUS: LTS0190907
• wikiData: Q105173453