Bullerone

Details

• Internal ID: 0f368861-954c-4cf5-8899-4590e0038118
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 1,4,10-trimethyl-6,14-dioxatetracyclo[8.2.1.14,7.02,8]tetradeca-2,8-dien-13-one
• SMILES (Canonical): CC12CCC(C1=O)(C3=CC4(COC(C3=C2)O4)C)C
• SMILES (Isomeric): CC12CCC(C1=O)(C3=CC4(COC(C3=C2)O4)C)C
• InChI: InChI=1S/C15H18O3/c1-13-4-5-15(3,12(13)16)10-7-14(2)8-17-11(18-14)9(10)6-13/h6-7,11H,4-5,8H2,1-3H3
• InChI Key: GOZCXSFLGYPOEW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 2.37
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.8820	88.20%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7439	74.39%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9193	91.93%
OATP1B3 inhibitior	+	0.9795	97.95%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9388	93.88%
P-glycoprotein inhibitior	-	0.9249	92.49%
P-glycoprotein substrate	-	0.8339	83.39%
CYP3A4 substrate	+	0.5412	54.12%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8067	80.67%
CYP3A4 inhibition	-	0.8636	86.36%
CYP2C9 inhibition	-	0.8977	89.77%
CYP2C19 inhibition	-	0.8553	85.53%
CYP2D6 inhibition	-	0.8799	87.99%
CYP1A2 inhibition	+	0.5467	54.67%
CYP2C8 inhibition	-	0.9054	90.54%
CYP inhibitory promiscuity	-	0.8122	81.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4812	48.12%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.6605	66.05%
Skin irritation	-	0.5802	58.02%
Skin corrosion	-	0.8803	88.03%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4943	49.43%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.7517	75.17%
skin sensitisation	-	0.7576	75.76%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.6576	65.76%
Acute Oral Toxicity (c)	III	0.5496	54.96%
Estrogen receptor binding	-	0.5878	58.78%
Androgen receptor binding	+	0.6729	67.29%
Thyroid receptor binding	+	0.5448	54.48%
Glucocorticoid receptor binding	-	0.7169	71.69%
Aromatase binding	-	0.6505	65.05%
PPAR gamma	-	0.6914	69.14%
Honey bee toxicity	-	0.7966	79.66%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9191	91.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1937	Q92769	Histone deacetylase 2	91.63%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.53%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.44%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.24%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.11%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.91%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.45%	97.09%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.01%	97.28%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.79%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.80%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.63%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586456
• LOTUS: LTS0082945
• wikiData: Q77506850