(4E)-4-(1-methoxy-4-methyl-2-oxopentylidene)-2-methylcyclohexa-2,5-dien-1-one

Details

• Internal ID: 3d85147a-fde8-4630-b64e-6aff97af7c8b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Quinomethanes > P-quinomethanes
• IUPAC Name: (4E)-4-(1-methoxy-4-methyl-2-oxopentylidene)-2-methylcyclohexa-2,5-dien-1-one
• SMILES (Canonical): CC1=CC(=C(C(=O)CC(C)C)OC)C=CC1=O
• SMILES (Isomeric): CC1=C/C(=C(\C(=O)CC(C)C)/OC)/C=CC1=O
• InChI: InChI=1S/C14H18O3/c1-9(2)7-13(16)14(17-4)11-5-6-12(15)10(3)8-11/h5-6,8-9H,7H2,1-4H3/b14-11+
• InChI Key: HVSOTPJYLCLEPW-SDNWHVSQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₃
• Molecular Weight: 234.29 g/mol
• Exact Mass: 234.125594432 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.59
• 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	+	0.9939	99.39%
Caco-2	+	0.8945	89.45%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8410	84.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9406	94.06%
OATP1B3 inhibitior	+	0.9514	95.14%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6572	65.72%
P-glycoprotein inhibitior	-	0.9466	94.66%
P-glycoprotein substrate	-	0.8287	82.87%
CYP3A4 substrate	-	0.5198	51.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8722	87.22%
CYP3A4 inhibition	-	0.8339	83.39%
CYP2C9 inhibition	-	0.8596	85.96%
CYP2C19 inhibition	-	0.7471	74.71%
CYP2D6 inhibition	-	0.8863	88.63%
CYP1A2 inhibition	-	0.8577	85.77%
CYP2C8 inhibition	-	0.9687	96.87%
CYP inhibitory promiscuity	-	0.7216	72.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6774	67.74%
Carcinogenicity (trinary)	Non-required	0.5340	53.40%
Eye corrosion	-	0.9086	90.86%
Eye irritation	+	0.6272	62.72%
Skin irritation	-	0.7984	79.84%
Skin corrosion	-	0.9887	98.87%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3681	36.81%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.5798	57.98%
skin sensitisation	+	0.7025	70.25%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	+	0.5244	52.44%
Acute Oral Toxicity (c)	III	0.6386	63.86%
Estrogen receptor binding	-	0.7712	77.12%
Androgen receptor binding	-	0.6326	63.26%
Thyroid receptor binding	-	0.6289	62.89%
Glucocorticoid receptor binding	-	0.8570	85.70%
Aromatase binding	-	0.5675	56.75%
PPAR gamma	-	0.7874	78.74%
Honey bee toxicity	-	0.9607	96.07%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.8947	89.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.80%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.28%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.27%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.26%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.62%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	85.16%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.24%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.14%	94.33%

Plants that contains it

• Parthenium argentatum

Cross-Links

• PubChem: 10704847
• LOTUS: LTS0123480
• wikiData: Q105034419