Bauhinoxepin J

Details

• Internal ID: ad28b3c7-92f0-4bc4-971e-b71a62439d19
• Taxonomy: Benzenoids
• IUPAC Name: 3-methoxy-5,6-dihydrobenzo[b][1]benzoxepine-1,4-dione
• SMILES (Canonical): COC1=CC(=O)C2=C(C1=O)CCC3=CC=CC=C3O2
• SMILES (Isomeric): COC1=CC(=O)C2=C(C1=O)CCC3=CC=CC=C3O2
• InChI: InChI=1S/C15H12O4/c1-18-13-8-11(16)15-10(14(13)17)7-6-9-4-2-3-5-12(9)19-15/h2-5,8H,6-7H2,1H3
• InChI Key: LAAFMXBDDPXIKZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₄
• Molecular Weight: 256.25 g/mol
• Exact Mass: 256.07355886 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.95
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• CHEBI:65472
• 5,6-dihydro-3-methoxy-1,4-dionedibenz[b,f]oxepin
• 2-methoxy-10,11-dihydrodibenzo[b,f]oxepine-1,4-dione
• CHEMBL227903
• Q27133916
• 3-methoxy-5,6-dihydrobenzo[b][1]benzoxepine-1,4-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.8504	85.04%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7439	74.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9478	94.78%
OATP1B3 inhibitior	+	0.9862	98.62%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.4898	48.98%
P-glycoprotein inhibitior	-	0.6676	66.76%
P-glycoprotein substrate	-	0.9405	94.05%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8064	80.64%
CYP3A4 inhibition	-	0.6080	60.80%
CYP2C9 inhibition	+	0.5527	55.27%
CYP2C19 inhibition	+	0.6906	69.06%
CYP2D6 inhibition	-	0.8668	86.68%
CYP1A2 inhibition	+	0.9133	91.33%
CYP2C8 inhibition	-	0.8185	81.85%
CYP inhibitory promiscuity	+	0.8166	81.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8704	87.04%
Carcinogenicity (trinary)	Non-required	0.4979	49.79%
Eye corrosion	-	0.9505	95.05%
Eye irritation	+	0.8001	80.01%
Skin irritation	-	0.6639	66.39%
Skin corrosion	-	0.9417	94.17%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5329	53.29%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.7176	71.76%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.6097	60.97%
Acute Oral Toxicity (c)	III	0.4669	46.69%
Estrogen receptor binding	+	0.6676	66.76%
Androgen receptor binding	+	0.7131	71.31%
Thyroid receptor binding	-	0.6924	69.24%
Glucocorticoid receptor binding	+	0.7086	70.86%
Aromatase binding	-	0.4862	48.62%
PPAR gamma	-	0.5363	53.63%
Honey bee toxicity	-	0.8895	88.95%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9617	96.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.76%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.46%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.54%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.42%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.95%	99.23%
CHEMBL2581	P07339	Cathepsin D	90.44%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	89.42%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.01%	94.00%
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	83.58%	92.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.21%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	81.60%	94.73%
CHEMBL2535	P11166	Glucose transporter	81.48%	98.75%

Plants that contains it

• Alnus cordata
• Aloe deltoideodonta
• Bauhinia purpurea
• Crinum latifolium
• Hemionitis aschenborniana
• Leitneria floridana
• Thermopsis mollis

Cross-Links

• PubChem: 16680047
• NPASS: NPC152159
• ChEMBL: CHEMBL227903
• LOTUS: LTS0214144
• wikiData: Q27133916