(6-Oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl) acetate

Details

• Internal ID: 6f8377cd-54fe-407b-95ac-4583a594ddeb
• Taxonomy: Alkaloids and derivatives > Lupin alkaloids > Cytisine and derivatives
• IUPAC Name: (6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl) acetate
• InChI: InChI=1S/C13H16N2O3/c1-9(16)18-14-6-10-5-11(8-14)12-3-2-4-13(17)15(12)7-10/h2-4,10-11H,5-8H2,1H3
• InChI Key: VOAFSMSPSBURQT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆N₂O₃
• Molecular Weight: 248.28 g/mol
• Exact Mass: 248.11609238 g/mol
• Topological Polar Surface Area (TPSA): 49.90 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.75
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9701	97.01%
Caco-2	+	0.8200	82.00%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7095	70.95%
OATP2B1 inhibitior	-	0.8604	86.04%
OATP1B1 inhibitior	+	0.9528	95.28%
OATP1B3 inhibitior	+	0.9426	94.26%
MATE1 inhibitior	+	0.5800	58.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7314	73.14%
P-glycoprotein inhibitior	-	0.9475	94.75%
P-glycoprotein substrate	-	0.7049	70.49%
CYP3A4 substrate	+	0.5752	57.52%
CYP2C9 substrate	-	0.6027	60.27%
CYP2D6 substrate	-	0.8747	87.47%
CYP3A4 inhibition	-	0.6197	61.97%
CYP2C9 inhibition	-	0.5997	59.97%
CYP2C19 inhibition	-	0.5868	58.68%
CYP2D6 inhibition	-	0.8973	89.73%
CYP1A2 inhibition	-	0.6058	60.58%
CYP2C8 inhibition	-	0.8966	89.66%
CYP inhibitory promiscuity	+	0.7082	70.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.5946	59.46%
Eye corrosion	-	0.9831	98.31%
Eye irritation	-	0.9403	94.03%
Skin irritation	-	0.8044	80.44%
Skin corrosion	-	0.9469	94.69%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4647	46.47%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.6973	69.73%
skin sensitisation	-	0.8534	85.34%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.7066	70.66%
Acute Oral Toxicity (c)	III	0.6763	67.63%
Estrogen receptor binding	-	0.6106	61.06%
Androgen receptor binding	-	0.5350	53.50%
Thyroid receptor binding	-	0.5343	53.43%
Glucocorticoid receptor binding	-	0.7390	73.90%
Aromatase binding	-	0.6427	64.27%
PPAR gamma	-	0.6946	69.46%
Honey bee toxicity	-	0.9312	93.12%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.6638	66.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.88%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.00%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.40%	95.56%
CHEMBL1907588	P02708	Acetylcholine receptor; alpha1/beta1/delta/gamma	88.46%	98.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.65%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.48%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.49%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.46%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.42%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	80.19%	91.19%

Plants that contains it

• Petteria ramentacea

Cross-Links

• PubChem: 163018206
• LOTUS: LTS0229551
• wikiData: Q105290055