(+)-tersone E

Details

• Internal ID: afbdb40e-604f-4c7f-8800-d688a7936877
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines
• IUPAC Name: (2S,3R,6S)-3,4,6-trimethyl-11-phenyl-7-oxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),4,10-trien-12-one
• InChI: InChI=1S/C19H19NO2/c1-11-9-19(3)16(12(11)2)15-17(21)14(10-20-18(15)22-19)13-7-5-4-6-8-13/h4-10,12,16H,1-3H3,(H,20,21)/t12-,16-,19-/m0/s1
• InChI Key: SVJQZEOWLMXQAB-UVIMBBFXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₉NO₂
• Molecular Weight: 293.40 g/mol
• Exact Mass: 293.141578849 g/mol
• Topological Polar Surface Area (TPSA): 38.30 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.87
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8642	86.42%
Blood Brain Barrier	+	0.9379	93.79%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6661	66.61%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.9106	91.06%
OATP1B3 inhibitior	+	0.9558	95.58%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7375	73.75%
P-glycoprotein inhibitior	+	0.6322	63.22%
P-glycoprotein substrate	-	0.7445	74.45%
CYP3A4 substrate	+	0.5814	58.14%
CYP2C9 substrate	-	0.6025	60.25%
CYP2D6 substrate	-	0.8151	81.51%
CYP3A4 inhibition	+	0.5073	50.73%
CYP2C9 inhibition	+	0.7924	79.24%
CYP2C19 inhibition	+	0.7307	73.07%
CYP2D6 inhibition	-	0.8904	89.04%
CYP1A2 inhibition	+	0.8631	86.31%
CYP2C8 inhibition	-	0.5739	57.39%
CYP inhibitory promiscuity	+	0.8115	81.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.4244	42.44%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9006	90.06%
Skin irritation	-	0.8307	83.07%
Skin corrosion	-	0.9546	95.46%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7122	71.22%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.6129	61.29%
skin sensitisation	-	0.7622	76.22%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.4494	44.94%
Acute Oral Toxicity (c)	III	0.5383	53.83%
Estrogen receptor binding	+	0.9204	92.04%
Androgen receptor binding	+	0.7362	73.62%
Thyroid receptor binding	+	0.7706	77.06%
Glucocorticoid receptor binding	+	0.8036	80.36%
Aromatase binding	+	0.8670	86.70%
PPAR gamma	+	0.5278	52.78%
Honey bee toxicity	-	0.8756	87.56%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.8721	87.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.17%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	96.50%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.53%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.25%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.59%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	87.73%	83.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.34%	86.33%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	86.77%	92.67%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.16%	93.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.95%	89.00%
CHEMBL3524	P56524	Histone deacetylase 4	85.15%	92.97%
CHEMBL5805	Q9NR97	Toll-like receptor 8	83.49%	96.25%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.13%	94.62%
CHEMBL3038469	P24941	CDK2/Cyclin A	81.74%	91.38%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.23%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71556150
• LOTUS: LTS0145041
• wikiData: Q105262107