(3S)-7,9-dimethoxy-3-methyl-3H-benzo[i][1]benzoxepin-2-one

Details

• Internal ID: 8ec02a58-b5b1-4c32-bb42-e6458f83ecb1
• Taxonomy: Organoheterocyclic compounds > Benzoxepines
• IUPAC Name: (3S)-7,9-dimethoxy-3-methyl-3H-benzo[i][1]benzoxepin-2-one
• SMILES (Canonical): CC1C=CC2=CC(=C3C=C(C=CC3=C2OC1=O)OC)OC
• SMILES (Isomeric): C[C@H]1C=CC2=CC(=C3C=C(C=CC3=C2OC1=O)OC)OC
• InChI: InChI=1S/C17H16O4/c1-10-4-5-11-8-15(20-3)14-9-12(19-2)6-7-13(14)16(11)21-17(10)18/h4-10H,1-3H3/t10-/m0/s1
• InChI Key: IQEKTTGPKLTKDL-JTQLQIEISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₄
• Molecular Weight: 284.31 g/mol
• Exact Mass: 284.10485899 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.43
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	+	0.9342	93.42%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5916	59.16%
OATP2B1 inhibitior	-	0.8599	85.99%
OATP1B1 inhibitior	+	0.9374	93.74%
OATP1B3 inhibitior	+	0.9778	97.78%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.6815	68.15%
P-glycoprotein inhibitior	-	0.5465	54.65%
P-glycoprotein substrate	-	0.6450	64.50%
CYP3A4 substrate	+	0.5766	57.66%
CYP2C9 substrate	-	0.8141	81.41%
CYP2D6 substrate	-	0.8383	83.83%
CYP3A4 inhibition	+	0.6064	60.64%
CYP2C9 inhibition	-	0.7427	74.27%
CYP2C19 inhibition	-	0.5295	52.95%
CYP2D6 inhibition	-	0.9273	92.73%
CYP1A2 inhibition	+	0.8539	85.39%
CYP2C8 inhibition	-	0.7848	78.48%
CYP inhibitory promiscuity	+	0.7604	76.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8978	89.78%
Carcinogenicity (trinary)	Danger	0.4064	40.64%
Eye corrosion	-	0.9750	97.50%
Eye irritation	+	0.5739	57.39%
Skin irritation	-	0.7919	79.19%
Skin corrosion	-	0.9900	99.00%
Ames mutagenesis	+	0.5346	53.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.4524	45.24%
Micronuclear	+	0.7259	72.59%
Hepatotoxicity	-	0.5100	51.00%
skin sensitisation	-	0.9076	90.76%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.5478	54.78%
Acute Oral Toxicity (c)	II	0.6243	62.43%
Estrogen receptor binding	+	0.9452	94.52%
Androgen receptor binding	+	0.6440	64.40%
Thyroid receptor binding	+	0.6894	68.94%
Glucocorticoid receptor binding	+	0.8412	84.12%
Aromatase binding	+	0.7551	75.51%
PPAR gamma	+	0.7093	70.93%
Honey bee toxicity	-	0.7663	76.63%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9936	99.36%

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	97.39%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.53%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.47%	94.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.66%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.16%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.76%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	88.60%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.63%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.41%	96.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.14%	97.14%
CHEMBL1907	P15144	Aminopeptidase N	82.40%	93.31%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.93%	99.17%
CHEMBL2535	P11166	Glucose transporter	80.34%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.22%	89.00%

Plants that contains it

• Sinningia aggregata

Cross-Links

• PubChem: 46919398
• LOTUS: LTS0270758
• wikiData: Q105117754