10,11-Dihydro-dibenz[b,f]oxepin-2,4-diol

Details

• Internal ID: efa9822b-8729-4aa6-83f1-7b01c9294e55
• Taxonomy: Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines
• IUPAC Name: 5,6-dihydrobenzo[b][1]benzoxepine-1,3-diol
• SMILES (Canonical): C1CC2=C(C(=CC(=C2)O)O)OC3=CC=CC=C31
• SMILES (Isomeric): C1CC2=C(C(=CC(=C2)O)O)OC3=CC=CC=C31
• InChI: InChI=1S/C14H12O3/c15-11-7-10-6-5-9-3-1-2-4-13(9)17-14(10)12(16)8-11/h1-4,7-8,15-16H,5-6H2
• InChI Key: CYFMLBQMCKMNJT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂O₃
• Molecular Weight: 228.24 g/mol
• Exact Mass: 228.078644241 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.99
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• BDBM50479918
• 10,11-Dihydro-dibenz[b,f]oxepin-2,4-diol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9421	94.21%
Caco-2	+	0.7238	72.38%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5278	52.78%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9205	92.05%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6971	69.71%
P-glycoprotein inhibitior	-	0.9359	93.59%
P-glycoprotein substrate	-	0.9761	97.61%
CYP3A4 substrate	-	0.5695	56.95%
CYP2C9 substrate	-	0.6131	61.31%
CYP2D6 substrate	+	0.4463	44.63%
CYP3A4 inhibition	-	0.8090	80.90%
CYP2C9 inhibition	+	0.6651	66.51%
CYP2C19 inhibition	+	0.6996	69.96%
CYP2D6 inhibition	-	0.7712	77.12%
CYP1A2 inhibition	+	0.8486	84.86%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.6406	64.06%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5233	52.33%
Eye corrosion	-	0.9715	97.15%
Eye irritation	+	0.9656	96.56%
Skin irritation	+	0.5938	59.38%
Skin corrosion	-	0.8509	85.09%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3912	39.12%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.5910	59.10%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6918	69.18%
Acute Oral Toxicity (c)	III	0.5523	55.23%
Estrogen receptor binding	+	0.7213	72.13%
Androgen receptor binding	+	0.6161	61.61%
Thyroid receptor binding	+	0.6347	63.47%
Glucocorticoid receptor binding	+	0.6131	61.31%
Aromatase binding	+	0.6558	65.58%
PPAR gamma	+	0.8556	85.56%
Honey bee toxicity	-	0.9308	93.08%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	+	0.7341	73.41%

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	99.22%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.67%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.49%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.59%	93.99%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.81%	93.40%
CHEMBL3401	O75469	Pregnane X receptor	86.00%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.62%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.04%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.75%	96.09%
CHEMBL4208	P20618	Proteasome component C5	80.90%	90.00%

Plants that contains it

• Dioscorea oppositifolia

Cross-Links

• PubChem: 44572328
• NPASS: NPC50368
• LOTUS: LTS0092243
• wikiData: Q104972278