1-Ethenyl-2,7-dimethyl-5,6-dihydrobenzo[b][1]benzoxepine-3,8-diol

Details

• Internal ID: 9a441a35-1c73-400a-af9b-986a590901dd
• Taxonomy: Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines
• IUPAC Name: 1-ethenyl-2,7-dimethyl-5,6-dihydrobenzo[b][1]benzoxepine-3,8-diol
• SMILES (Canonical): CC1=C(C=CC2=C1CCC3=CC(=C(C(=C3O2)C=C)C)O)O
• SMILES (Isomeric): CC1=C(C=CC2=C1CCC3=CC(=C(C(=C3O2)C=C)C)O)O
• InChI: InChI=1S/C18H18O3/c1-4-13-10(2)16(20)9-12-5-6-14-11(3)15(19)7-8-17(14)21-18(12)13/h4,7-9,19-20H,1,5-6H2,2-3H3
• InChI Key: HTWJYYPUFBTBAW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₃
• Molecular Weight: 282.30 g/mol
• Exact Mass: 282.125594432 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.25
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9884	98.84%
Caco-2	+	0.8672	86.72%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6214	62.14%
OATP2B1 inhibitior	-	0.5690	56.90%
OATP1B1 inhibitior	+	0.8893	88.93%
OATP1B3 inhibitior	+	0.9601	96.01%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.5578	55.78%
P-glycoprotein inhibitior	-	0.8555	85.55%
P-glycoprotein substrate	-	0.9321	93.21%
CYP3A4 substrate	-	0.5359	53.59%
CYP2C9 substrate	-	0.5969	59.69%
CYP2D6 substrate	+	0.3542	35.42%
CYP3A4 inhibition	-	0.7275	72.75%
CYP2C9 inhibition	+	0.5090	50.90%
CYP2C19 inhibition	+	0.6435	64.35%
CYP2D6 inhibition	-	0.7695	76.95%
CYP1A2 inhibition	+	0.8595	85.95%
CYP2C8 inhibition	+	0.5299	52.99%
CYP inhibitory promiscuity	+	0.7187	71.87%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8411	84.11%
Carcinogenicity (trinary)	Non-required	0.5252	52.52%
Eye corrosion	-	0.9815	98.15%
Eye irritation	+	0.7306	73.06%
Skin irritation	-	0.6014	60.14%
Skin corrosion	-	0.8123	81.23%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6581	65.81%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.6293	62.93%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.8242	82.42%
Acute Oral Toxicity (c)	III	0.5658	56.58%
Estrogen receptor binding	+	0.8120	81.20%
Androgen receptor binding	+	0.7701	77.01%
Thyroid receptor binding	+	0.7512	75.12%
Glucocorticoid receptor binding	+	0.6764	67.64%
Aromatase binding	+	0.7926	79.26%
PPAR gamma	+	0.7199	71.99%
Honey bee toxicity	-	0.9176	91.76%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9941	99.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5697	Q9GZT9	Egl nine homolog 1	96.75%	93.40%
CHEMBL1951	P21397	Monoamine oxidase A	96.65%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.74%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.39%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.05%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.07%	94.73%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.46%	93.99%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.44%	94.45%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.42%	93.65%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.13%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.51%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.04%	100.00%

Plants that contains it

• Juncus effusus

Cross-Links

• PubChem: 86173655
• LOTUS: LTS0039206
• wikiData: Q105033658