4-Oxobicyclo(3.2.2)nona-2,6-dien-3-yl benzoate

Details

• Internal ID: 10ee7827-eb6d-4dbd-b3c9-f6a73ac42077
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: (4-oxo-3-bicyclo[3.2.2]nona-2,6-dienyl) benzoate
• SMILES (Canonical): C1CC2C=CC1C=C(C2=O)OC(=O)C3=CC=CC=C3
• SMILES (Isomeric): C1CC2C=CC1C=C(C2=O)OC(=O)C3=CC=CC=C3
• InChI: InChI=1S/C16H14O3/c17-15-12-8-6-11(7-9-12)10-14(15)19-16(18)13-4-2-1-3-5-13/h1-6,8,10-12H,7,9H2
• InChI Key: PKOZWNBFTGKTDQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₃
• Molecular Weight: 254.28 g/mol
• Exact Mass: 254.094294304 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.89
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• PKOZWNBFTGKTDQ-UHFFFAOYSA-N
• Benzoic acid 4-oxobicyclo[3.2.2]nona-2,6-diene-3-yl ester

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	+	0.5321	53.21%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8206	82.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9546	95.46%
OATP1B3 inhibitior	+	0.9647	96.47%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7598	75.98%
P-glycoprotein inhibitior	-	0.9089	90.89%
P-glycoprotein substrate	-	0.9401	94.01%
CYP3A4 substrate	-	0.5594	55.94%
CYP2C9 substrate	-	0.7795	77.95%
CYP2D6 substrate	-	0.8715	87.15%
CYP3A4 inhibition	-	0.8906	89.06%
CYP2C9 inhibition	-	0.5902	59.02%
CYP2C19 inhibition	+	0.5518	55.18%
CYP2D6 inhibition	-	0.8688	86.88%
CYP1A2 inhibition	+	0.5207	52.07%
CYP2C8 inhibition	-	0.7453	74.53%
CYP inhibitory promiscuity	-	0.6997	69.97%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7338	73.38%
Carcinogenicity (trinary)	Non-required	0.4675	46.75%
Eye corrosion	-	0.9122	91.22%
Eye irritation	-	0.5713	57.13%
Skin irritation	-	0.5832	58.32%
Skin corrosion	-	0.9630	96.30%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4420	44.20%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.5230	52.30%
skin sensitisation	+	0.5992	59.92%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.6996	69.96%
Acute Oral Toxicity (c)	IV	0.6093	60.93%
Estrogen receptor binding	+	0.6789	67.89%
Androgen receptor binding	-	0.7092	70.92%
Thyroid receptor binding	-	0.7243	72.43%
Glucocorticoid receptor binding	-	0.6512	65.12%
Aromatase binding	+	0.7004	70.04%
PPAR gamma	-	0.5976	59.76%
Honey bee toxicity	-	0.9182	91.82%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9836	98.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.36%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.55%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.01%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.62%	86.33%
CHEMBL2535	P11166	Glucose transporter	85.26%	98.75%
CHEMBL2581	P07339	Cathepsin D	84.15%	98.95%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.61%	94.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.89%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.09%	97.09%

Plants that contains it

• Uncaria macrophylla

Cross-Links

• PubChem: 569791
• NPASS: NPC133707