Isobellendine

Details

• Internal ID: 9c653e00-9828-4d34-9e81-7b9332ac07ce
• Taxonomy: Organoheterocyclic compounds > Cycloheptapyrans
• IUPAC Name: (1S,9R)-5,12-dimethyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2(7),4-dien-3-one
• InChI: InChI=1S/C12H15NO2/c1-7-5-10(14)12-9-4-3-8(13(9)2)6-11(12)15-7/h5,8-9H,3-4,6H2,1-2H3/t8-,9+/m1/s1
• InChI Key: OYJUJMOLCYMHNE-BDAKNGLRSA-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

• 72362-45-9

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	+	0.8556	85.56%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5001	50.01%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.9523	95.23%
OATP1B3 inhibitior	+	0.9533	95.33%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	+	0.7000	70.00%
BSEP inhibitior	-	0.7971	79.71%
P-glycoprotein inhibitior	-	0.9713	97.13%
P-glycoprotein substrate	-	0.8040	80.40%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5875	58.75%
CYP2D6 substrate	-	0.6656	66.56%
CYP3A4 inhibition	-	0.8465	84.65%
CYP2C9 inhibition	-	0.9005	90.05%
CYP2C19 inhibition	-	0.6780	67.80%
CYP2D6 inhibition	+	0.5125	51.25%
CYP1A2 inhibition	-	0.5708	57.08%
CYP2C8 inhibition	-	0.9795	97.95%
CYP inhibitory promiscuity	-	0.8654	86.54%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6307	63.07%
Eye corrosion	-	0.9846	98.46%
Eye irritation	-	0.9111	91.11%
Skin irritation	-	0.8090	80.90%
Skin corrosion	-	0.9281	92.81%
Ames mutagenesis	-	0.5254	52.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6109	61.09%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.8379	83.79%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.4844	48.44%
Acute Oral Toxicity (c)	III	0.6031	60.31%
Estrogen receptor binding	-	0.9511	95.11%
Androgen receptor binding	-	0.5560	55.60%
Thyroid receptor binding	-	0.6812	68.12%
Glucocorticoid receptor binding	-	0.6609	66.09%
Aromatase binding	-	0.9098	90.98%
PPAR gamma	-	0.7173	71.73%
Honey bee toxicity	-	0.9250	92.50%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	-	0.5235	52.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.93%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	93.37%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.70%	95.56%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	90.14%	95.34%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	89.46%	93.65%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.03%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.15%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.00%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	82.25%	94.73%
CHEMBL217	P14416	Dopamine D2 receptor	80.19%	95.62%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.05%	100.00%

Plants that contains it

• Bellendena montana

Cross-Links

• PubChem: 15226047
• LOTUS: LTS0004568
• wikiData: Q105203363