Edulisone B

Details

• Internal ID: d3e10821-9b07-42f6-b417-9c725afd4005
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: methyl (6R,7S,8R)-10-methoxy-6-(4-methoxyphenyl)-8-[(2S)-2-(3-methylbutanoylamino)pyrrolidine-1-carbonyl]-9-oxo-7-phenyl-7,8-dihydro-[1,3]dioxolo[4,5-h][1]benzoxepine-6-carboxylate
• SMILES (Canonical): CC(C)CC(=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)CC(=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/C37H40N2O10/c1-21(2)18-28(40)38-27-12-9-17-39(27)35(42)30-31(22-10-7-6-8-11-22)37(36(43)46-5,23-13-15-24(44-3)16-14-23)49-25-19-26-33(48-20-47-26)34(45-4)29(25)32(30)41/h6-8,10-11,13-16,19,21,27,30-31H,9,12,17-18,20H2,1-5H3,(H,38,40)/t27-,30+,31+,37-/m0/s1
• InChI Key: QURVJWZVCDNWBC-DADGHUIGSA-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: 5.80
• 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	+	0.9729	97.29%
Caco-2	-	0.7758	77.58%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.4657	46.57%
OATP2B1 inhibitior	-	0.7044	70.44%
OATP1B1 inhibitior	+	0.8494	84.94%
OATP1B3 inhibitior	+	0.9254	92.54%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7359	73.59%
BSEP inhibitior	+	0.9939	99.39%
P-glycoprotein inhibitior	+	0.9019	90.19%
P-glycoprotein substrate	+	0.6267	62.67%
CYP3A4 substrate	+	0.7026	70.26%
CYP2C9 substrate	+	0.8054	80.54%
CYP2D6 substrate	-	0.8428	84.28%
CYP3A4 inhibition	+	0.9374	93.74%
CYP2C9 inhibition	-	0.7080	70.80%
CYP2C19 inhibition	+	0.5144	51.44%
CYP2D6 inhibition	-	0.7298	72.98%
CYP1A2 inhibition	-	0.8704	87.04%
CYP2C8 inhibition	+	0.7194	71.94%
CYP inhibitory promiscuity	+	0.5958	59.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5961	59.61%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.9385	93.85%
Skin irritation	-	0.7902	79.02%
Skin corrosion	-	0.9336	93.36%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7597	75.97%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.5715	57.15%
skin sensitisation	-	0.8873	88.73%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.6876	68.76%
Acute Oral Toxicity (c)	III	0.6309	63.09%
Estrogen receptor binding	+	0.7549	75.49%
Androgen receptor binding	+	0.8029	80.29%
Thyroid receptor binding	+	0.6293	62.93%
Glucocorticoid receptor binding	+	0.8380	83.80%
Aromatase binding	+	0.6167	61.67%
PPAR gamma	+	0.7312	73.12%
Honey bee toxicity	-	0.7659	76.59%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9660	96.60%

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	99.58%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.02%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.82%	94.45%
CHEMBL2581	P07339	Cathepsin D	97.04%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.14%	95.56%
CHEMBL4208	P20618	Proteasome component C5	95.17%	90.00%
CHEMBL261	P00915	Carbonic anhydrase I	94.56%	96.76%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.31%	96.77%
CHEMBL205	P00918	Carbonic anhydrase II	93.86%	98.44%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	92.77%	92.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.58%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.71%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	89.31%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.23%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.17%	96.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.92%	96.47%
CHEMBL204	P00734	Thrombin	88.42%	96.01%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.42%	97.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.96%	99.15%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.53%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.96%	99.23%
CHEMBL2535	P11166	Glucose transporter	86.77%	98.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.51%	93.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	86.20%	99.18%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.14%	93.99%
CHEMBL221	P23219	Cyclooxygenase-1	85.49%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	84.62%	95.93%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.99%	95.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.91%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.71%	89.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.61%	95.17%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	81.60%	96.25%
CHEMBL4302	P08183	P-glycoprotein 1	81.60%	92.98%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.97%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.60%	94.00%

Plants that contains it

• Aglaia edulis

Cross-Links

• PubChem: 11556580
• LOTUS: LTS0119444
• wikiData: Q105228392