3,5-Dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,11,14,16,18-heptaen-13-one

Details

• Internal ID: f84c626e-4175-451a-af34-80b883809606
• Taxonomy: Alkaloids and derivatives > Aporphines
• IUPAC Name: 3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,11,14,16,18-heptaen-13-one
• InChI: InChI=1S/C17H11NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-4,7H,5-6,8H2
• InChI Key: IZBUKPQDQIHIAX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₁NO₃
• Molecular Weight: 277.27 g/mol
• Exact Mass: 277.07389321 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.62
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9934	99.34%
Caco-2	+	0.7596	75.96%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7422	74.22%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9498	94.98%
OATP1B3 inhibitior	+	0.9511	95.11%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6317	63.17%
BSEP inhibitior	+	0.5948	59.48%
P-glycoprotein inhibitior	-	0.8180	81.80%
P-glycoprotein substrate	-	0.9065	90.65%
CYP3A4 substrate	+	0.5440	54.40%
CYP2C9 substrate	-	0.8110	81.10%
CYP2D6 substrate	-	0.7893	78.93%
CYP3A4 inhibition	-	0.6162	61.62%
CYP2C9 inhibition	-	0.7429	74.29%
CYP2C19 inhibition	-	0.5815	58.15%
CYP2D6 inhibition	+	0.5481	54.81%
CYP1A2 inhibition	+	0.9111	91.11%
CYP2C8 inhibition	-	0.9192	91.92%
CYP inhibitory promiscuity	+	0.5532	55.32%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6148	61.48%
Eye corrosion	-	0.9830	98.30%
Eye irritation	+	0.5366	53.66%
Skin irritation	-	0.7141	71.41%
Skin corrosion	-	0.9213	92.13%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6154	61.54%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.7490	74.90%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.7236	72.36%
Acute Oral Toxicity (c)	III	0.5311	53.11%
Estrogen receptor binding	+	0.8526	85.26%
Androgen receptor binding	+	0.7085	70.85%
Thyroid receptor binding	+	0.6842	68.42%
Glucocorticoid receptor binding	+	0.8429	84.29%
Aromatase binding	+	0.7865	78.65%
PPAR gamma	+	0.8376	83.76%
Honey bee toxicity	-	0.7291	72.91%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	-	0.6104	61.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.13%	96.77%
CHEMBL2581	P07339	Cathepsin D	97.10%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.41%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.49%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.68%	93.40%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	89.76%	96.67%
CHEMBL1951	P21397	Monoamine oxidase A	86.44%	91.49%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	86.43%	82.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.41%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.22%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.32%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	84.68%	94.73%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.40%	96.21%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.61%	92.62%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	82.34%	91.43%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.41%	96.09%
CHEMBL2535	P11166	Glucose transporter	80.08%	98.75%

Plants that contains it

• Hornschuchia obliqua

Cross-Links

• PubChem: 162843249
• LOTUS: LTS0250409
• wikiData: Q105123110