2-Methyl-6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hepta-2,5-dienal

Details

• Internal ID: 346bca55-9cbb-429f-b907-786790c88658
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-methyl-6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hepta-2,5-dienal
• SMILES (Canonical): CC1=CC(=O)C(=CC1=O)C(=CCC=C(C)C=O)C
• SMILES (Isomeric): CC1=CC(=O)C(=CC1=O)C(=CCC=C(C)C=O)C
• InChI: InChI=1S/C15H16O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5-9H,4H2,1-3H3
• InChI Key: TUGXTSKUBLGSJF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₃
• Molecular Weight: 244.28 g/mol
• Exact Mass: 244.109944368 g/mol
• Topological Polar Surface Area (TPSA): 51.20 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.49
• 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	+	0.9968	99.68%
Caco-2	+	0.8404	84.04%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7965	79.65%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8939	89.39%
OATP1B3 inhibitior	+	0.9571	95.71%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6040	60.40%
P-glycoprotein inhibitior	-	0.9325	93.25%
P-glycoprotein substrate	-	0.8474	84.74%
CYP3A4 substrate	-	0.5711	57.11%
CYP2C9 substrate	-	0.7759	77.59%
CYP2D6 substrate	-	0.8613	86.13%
CYP3A4 inhibition	-	0.8260	82.60%
CYP2C9 inhibition	-	0.8129	81.29%
CYP2C19 inhibition	-	0.7097	70.97%
CYP2D6 inhibition	-	0.7680	76.80%
CYP1A2 inhibition	-	0.7512	75.12%
CYP2C8 inhibition	-	0.9665	96.65%
CYP inhibitory promiscuity	-	0.6367	63.67%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5973	59.73%
Carcinogenicity (trinary)	Non-required	0.6399	63.99%
Eye corrosion	-	0.7817	78.17%
Eye irritation	-	0.5191	51.91%
Skin irritation	+	0.7516	75.16%
Skin corrosion	-	0.8420	84.20%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4214	42.14%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	+	0.8553	85.53%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.5599	55.99%
Acute Oral Toxicity (c)	II	0.5650	56.50%
Estrogen receptor binding	+	0.6145	61.45%
Androgen receptor binding	-	0.7708	77.08%
Thyroid receptor binding	-	0.7278	72.78%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.6640	66.40%
PPAR gamma	-	0.6832	68.32%
Honey bee toxicity	-	0.9393	93.93%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9525	95.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.89%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.98%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	86.54%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.55%	91.11%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.60%	90.24%

Plants that contains it

• Helianthus annuus

Cross-Links

• PubChem: 163084864
• LOTUS: LTS0273573
• wikiData: Q105264762