Bellendine

Details

• Internal ID: 71a5c0a2-4907-47a7-b2f3-d901fffce02d
• Taxonomy: Organoheterocyclic compounds > Cycloheptapyrans
• IUPAC Name: 4,12-dimethyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2(7),4-dien-3-one
• InChI: InChI=1S/C12H15NO2/c1-7-6-15-10-5-8-3-4-9(13(8)2)11(10)12(7)14/h6,8-9H,3-5H2,1-2H3
• InChI Key: ODQUOOUDMCGJCX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₅NO₂
• Molecular Weight: 205.25 g/mol
• Exact Mass: 205.110278721 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.64
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 32152-73-1
• C10846
• 4,12-dimethyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2(7),4-dien-3-one
• (+)-6,7,8,9-Tetrahydro-3,10-dimethyl-5,8-epiminocyclohepta[b]pyran-4(5H)-one
• 3,10-Dimethyl-6,7,8,9-tetrahydro-5,8-epiminocyclohepta[b]pyran-4(5H)-one
• AC1L9DTQ
• CHEBI:3007
• orb1991675
• SCHEMBL21149867
• DTXSID40332034
• AKOS040735074
• Q27105925
• bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (1S,4S)-1-phenyltetralin-1,4-dicarboxylate
• Cyclohepta[b]pyran-5,8-imin-4(5H)-one, 6,7,8,9-tetrahydro-3,10-dimethyl-, (+)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	+	0.8321	83.21%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5436	54.36%
OATP2B1 inhibitior	-	0.8524	85.24%
OATP1B1 inhibitior	+	0.9556	95.56%
OATP1B3 inhibitior	+	0.9542	95.42%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	+	0.7000	70.00%
BSEP inhibitior	-	0.8224	82.24%
P-glycoprotein inhibitior	-	0.9678	96.78%
P-glycoprotein substrate	-	0.8257	82.57%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5875	58.75%
CYP2D6 substrate	-	0.6656	66.56%
CYP3A4 inhibition	-	0.7232	72.32%
CYP2C9 inhibition	-	0.8961	89.61%
CYP2C19 inhibition	-	0.6005	60.05%
CYP2D6 inhibition	+	0.5294	52.94%
CYP1A2 inhibition	-	0.5536	55.36%
CYP2C8 inhibition	-	0.9692	96.92%
CYP inhibitory promiscuity	-	0.8681	86.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6074	60.74%
Eye corrosion	-	0.9864	98.64%
Eye irritation	-	0.9583	95.83%
Skin irritation	-	0.8043	80.43%
Skin corrosion	-	0.9253	92.53%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3686	36.86%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8352	83.52%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.4943	49.43%
Acute Oral Toxicity (c)	III	0.5710	57.10%
Estrogen receptor binding	-	0.8958	89.58%
Androgen receptor binding	-	0.5306	53.06%
Thyroid receptor binding	-	0.6663	66.63%
Glucocorticoid receptor binding	-	0.5949	59.49%
Aromatase binding	-	0.7206	72.06%
PPAR gamma	-	0.7335	73.35%
Honey bee toxicity	-	0.9325	93.25%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	-	0.3936	39.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.40%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.63%	95.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	90.87%	93.65%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	89.27%	95.34%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.48%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.93%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.44%	93.40%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.34%	90.71%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.65%	86.00%

Plants that contains it

• Bellendena montana

Cross-Links

• PubChem: 442996
• LOTUS: LTS0275202
• wikiData: Q27105925