Bauhinoxepin H

Details

• Internal ID: c1e58c34-af3f-4a00-a149-5c445297e594
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
• IUPAC Name: 7-hydroxy-3-methoxy-2-methyl-5,6-dihydrobenzo[b][1]benzoxepine-1,4-dione
• SMILES (Canonical): CC1=C(C(=O)C2=C(C1=O)OC3=CC=CC(=C3CC2)O)OC
• SMILES (Isomeric): CC1=C(C(=O)C2=C(C1=O)OC3=CC=CC(=C3CC2)O)OC
• InChI: InChI=1S/C16H14O5/c1-8-13(18)16-10(14(19)15(8)20-2)7-6-9-11(17)4-3-5-12(9)21-16/h3-5,17H,6-7H2,1-2H3
• InChI Key: JVENVIUECZOPJL-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₅
• Molecular Weight: 286.28 g/mol
• Exact Mass: 286.08412354 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.04
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEMBL389849
• BDBM50211958
• 5,6-dihydro-7-hydroxy-3-methoxy-1,4-dione-2-methyldibenz[b,f]-oxepin

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9859	98.59%
Caco-2	+	0.7601	76.01%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7717	77.17%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9539	95.39%
OATP1B3 inhibitior	+	0.9475	94.75%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8571	85.71%
BSEP inhibitior	-	0.6582	65.82%
P-glycoprotein inhibitior	-	0.7701	77.01%
P-glycoprotein substrate	-	0.9340	93.40%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8097	80.97%
CYP3A4 inhibition	-	0.7137	71.37%
CYP2C9 inhibition	+	0.5467	54.67%
CYP2C19 inhibition	+	0.6427	64.27%
CYP2D6 inhibition	-	0.7682	76.82%
CYP1A2 inhibition	+	0.8645	86.45%
CYP2C8 inhibition	-	0.7937	79.37%
CYP inhibitory promiscuity	+	0.5500	55.00%
UGT catelyzed	-	0.6638	66.38%
Carcinogenicity (binary)	-	0.8986	89.86%
Carcinogenicity (trinary)	Non-required	0.5954	59.54%
Eye corrosion	-	0.9744	97.44%
Eye irritation	+	0.5791	57.91%
Skin irritation	-	0.6694	66.94%
Skin corrosion	-	0.9322	93.22%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6702	67.02%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.5217	52.17%
skin sensitisation	-	0.7590	75.90%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5154	51.54%
Acute Oral Toxicity (c)	II	0.4168	41.68%
Estrogen receptor binding	+	0.5564	55.64%
Androgen receptor binding	+	0.6399	63.99%
Thyroid receptor binding	-	0.5968	59.68%
Glucocorticoid receptor binding	-	0.4727	47.27%
Aromatase binding	-	0.7658	76.58%
PPAR gamma	+	0.5808	58.08%
Honey bee toxicity	-	0.9464	94.64%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9624	96.24%

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	98.23%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.44%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.88%	99.23%
CHEMBL2581	P07339	Cathepsin D	94.12%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	89.08%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.74%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	87.78%	94.73%
CHEMBL2535	P11166	Glucose transporter	87.35%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.27%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.91%	93.40%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.10%	94.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.97%	93.99%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.31%	96.09%

Plants that contains it

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

Cross-Links

• PubChem: 16680046
• NPASS: NPC146615
• ChEMBL: CHEMBL389849
• LOTUS: LTS0051915
• wikiData: Q105135636