17-Hydroxy-5,6-dimethoxy-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-9-one

Details

• Internal ID: 8ab7ff35-8cf7-44cf-888a-aa343f5bb3cd
• Taxonomy: Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines
• IUPAC Name: 17-hydroxy-5,6-dimethoxy-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-9-one
• InChI: InChI=1S/C18H13NO5/c1-22-13-7-10-12(8-14(13)23-2)24-18-11(20)4-3-9-5-6-19-16(15(9)18)17(10)21/h3-8,20H,1-2H3
• InChI Key: OOEMAMHGESSNJK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₃NO₅
• Molecular Weight: 323.30 g/mol
• Exact Mass: 323.07937252 g/mol
• Topological Polar Surface Area (TPSA): 77.90 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.22
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9662	96.62%
Caco-2	+	0.5817	58.17%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5959	59.59%
OATP2B1 inhibitior	-	0.7191	71.91%
OATP1B1 inhibitior	+	0.9439	94.39%
OATP1B3 inhibitior	+	0.9660	96.60%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8111	81.11%
P-glycoprotein inhibitior	+	0.6653	66.53%
P-glycoprotein substrate	-	0.6839	68.39%
CYP3A4 substrate	+	0.5079	50.79%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7782	77.82%
CYP3A4 inhibition	+	0.6534	65.34%
CYP2C9 inhibition	-	0.9671	96.71%
CYP2C19 inhibition	+	0.6475	64.75%
CYP2D6 inhibition	-	0.8301	83.01%
CYP1A2 inhibition	+	0.6253	62.53%
CYP2C8 inhibition	+	0.6413	64.13%
CYP inhibitory promiscuity	-	0.6208	62.08%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6229	62.29%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.4938	49.38%
Skin irritation	-	0.7998	79.98%
Skin corrosion	-	0.9720	97.20%
Ames mutagenesis	+	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7107	71.07%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	-	0.5428	54.28%
skin sensitisation	-	0.8996	89.96%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6557	65.57%
Acute Oral Toxicity (c)	III	0.6055	60.55%
Estrogen receptor binding	+	0.7181	71.81%
Androgen receptor binding	+	0.7723	77.23%
Thyroid receptor binding	+	0.7825	78.25%
Glucocorticoid receptor binding	+	0.9414	94.14%
Aromatase binding	+	0.8509	85.09%
PPAR gamma	+	0.8770	87.70%
Honey bee toxicity	-	0.9037	90.37%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5649	56.49%
Fish aquatic toxicity	-	0.6513	65.13%

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	99.11%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.65%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.79%	94.00%
CHEMBL2535	P11166	Glucose transporter	95.76%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.87%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.64%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.95%	85.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.71%	92.94%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.32%	99.15%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	88.95%	94.03%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.81%	99.17%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	88.67%	94.42%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.64%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.63%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.01%	90.71%
CHEMBL1937	Q92769	Histone deacetylase 2	86.75%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.41%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.24%	89.62%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	84.51%	96.67%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	84.35%	96.47%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.27%	93.10%
CHEMBL2581	P07339	Cathepsin D	82.82%	98.95%
CHEMBL290	Q13370	Phosphodiesterase 3B	82.60%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.66%	93.65%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.41%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	81.23%	94.73%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.32%	95.78%

Plants that contains it

• Sarcocapnos crassifolia

Cross-Links

• PubChem: 14194067
• LOTUS: LTS0196123
• wikiData: Q105195330