8,8-Dimethyl-2-(3-oxoprop-1-en-2-yl)bicyclo[5.1.0]oct-4-ene-3,4-dicarbaldehyde

Details

• Internal ID: 5c68df2c-53f2-4916-ad6f-72b70f7f93a4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated aldehydes > Enals
• IUPAC Name: 8,8-dimethyl-2-(3-oxoprop-1-en-2-yl)bicyclo[5.1.0]oct-4-ene-3,4-dicarbaldehyde
• SMILES (Canonical): CC1(C2C1C(C(C(=CC2)C=O)C=O)C(=C)C=O)C
• SMILES (Isomeric): CC1(C2C1C(C(C(=CC2)C=O)C=O)C(=C)C=O)C
• InChI: InChI=1S/C15H18O3/c1-9(6-16)13-11(8-18)10(7-17)4-5-12-14(13)15(12,2)3/h4,6-8,11-14H,1,5H2,2-3H3
• InChI Key: SCQAWIJMLAWHOZ-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): 51.20 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.97
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	+	0.5092	50.92%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.4885	48.85%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8273	82.73%
OATP1B3 inhibitior	+	0.9322	93.22%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9442	94.42%
P-glycoprotein inhibitior	-	0.9020	90.20%
P-glycoprotein substrate	-	0.8623	86.23%
CYP3A4 substrate	+	0.5657	56.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.7985	79.85%
CYP2C9 inhibition	-	0.7852	78.52%
CYP2C19 inhibition	-	0.7105	71.05%
CYP2D6 inhibition	-	0.8923	89.23%
CYP1A2 inhibition	-	0.7264	72.64%
CYP2C8 inhibition	-	0.6801	68.01%
CYP inhibitory promiscuity	-	0.8157	81.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6317	63.17%
Carcinogenicity (trinary)	Non-required	0.6407	64.07%
Eye corrosion	-	0.8431	84.31%
Eye irritation	-	0.7068	70.68%
Skin irritation	+	0.6046	60.46%
Skin corrosion	-	0.7978	79.78%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3706	37.06%
Micronuclear	-	0.7426	74.26%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.8385	83.85%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.7034	70.34%
Acute Oral Toxicity (c)	II	0.4343	43.43%
Estrogen receptor binding	-	0.5926	59.26%
Androgen receptor binding	+	0.5653	56.53%
Thyroid receptor binding	-	0.6840	68.40%
Glucocorticoid receptor binding	-	0.6698	66.98%
Aromatase binding	-	0.7543	75.43%
PPAR gamma	-	0.6883	68.83%
Honey bee toxicity	-	0.8471	84.71%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9902	99.02%

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	94.65%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.05%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.65%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	84.58%	83.82%
CHEMBL1871	P10275	Androgen Receptor	84.43%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.78%	100.00%
CHEMBL2581	P07339	Cathepsin D	82.57%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	81.74%	91.19%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.38%	96.90%
CHEMBL3401	O75469	Pregnane X receptor	80.72%	94.73%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.48%	92.88%

Plants that contains it

• Plagiochila semidecurrens

Cross-Links

• PubChem: 162961579
• LOTUS: LTS0136403
• wikiData: Q105250346