(+)-tersone D

Details

• Internal ID: 920d12ff-5893-4581-b854-e539514d8c8b
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines
• IUPAC Name: (2R)-2-[(E)-but-2-en-2-yl]-3-methyl-8-phenyl-2,6-dihydropyrano[3,2-c]pyridin-5-one
• SMILES (Canonical): CC=C(C)C1C(=CC2=C(O1)C(=CNC2=O)C3=CC=CC=C3)C
• SMILES (Isomeric): C/C=C(\C)/[C@@H]1C(=CC2=C(O1)C(=CNC2=O)C3=CC=CC=C3)C
• InChI: InChI=1S/C19H19NO2/c1-4-12(2)17-13(3)10-15-18(22-17)16(11-20-19(15)21)14-8-6-5-7-9-14/h4-11,17H,1-3H3,(H,20,21)/b12-4+/t17-/m1/s1
• InChI Key: UQPOSFKRDWKFBK-SXIQUOTHSA-N
• Popularity: 0 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: 3.10
• Atomic LogP (AlogP): 4.17
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

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	+	0.8101	81.01%
Blood Brain Barrier	+	0.9129	91.29%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6849	68.49%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.8584	85.84%
OATP1B3 inhibitior	+	0.9622	96.22%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8204	82.04%
P-glycoprotein inhibitior	+	0.6634	66.34%
P-glycoprotein substrate	-	0.8013	80.13%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6091	60.91%
CYP2D6 substrate	-	0.8593	85.93%
CYP3A4 inhibition	-	0.6642	66.42%
CYP2C9 inhibition	+	0.6469	64.69%
CYP2C19 inhibition	+	0.7790	77.90%
CYP2D6 inhibition	-	0.9458	94.58%
CYP1A2 inhibition	+	0.8768	87.68%
CYP2C8 inhibition	-	0.7166	71.66%
CYP inhibitory promiscuity	+	0.6633	66.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5182	51.82%
Eye corrosion	-	0.9927	99.27%
Eye irritation	-	0.9601	96.01%
Skin irritation	-	0.8506	85.06%
Skin corrosion	-	0.9721	97.21%
Ames mutagenesis	-	0.6554	65.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8278	82.78%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.7697	76.97%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.6460	64.60%
Acute Oral Toxicity (c)	III	0.6086	60.86%
Estrogen receptor binding	+	0.9210	92.10%
Androgen receptor binding	+	0.7487	74.87%
Thyroid receptor binding	+	0.7059	70.59%
Glucocorticoid receptor binding	+	0.8430	84.30%
Aromatase binding	+	0.8233	82.33%
PPAR gamma	+	0.6216	62.16%
Honey bee toxicity	-	0.8873	88.73%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.8030	80.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.70%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.56%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.07%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.15%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	87.81%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.57%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.20%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.73%	93.03%
CHEMBL5028	O14672	ADAM10	81.19%	97.50%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.94%	96.25%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.90%	83.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.35%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683003
• LOTUS: LTS0050871
• wikiData: Q105277388