2-Methyl-6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enal

Details

• Internal ID: cf791fe1-0388-4c76-bb91-095bc7f49781
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-methyl-6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enal
• SMILES (Canonical): CC1=CC(=O)C(=CC1=O)C(C)CCC=C(C)C=O
• SMILES (Isomeric): CC1=CC(=O)C(=CC1=O)C(C)CCC=C(C)C=O
• InChI: InChI=1S/C15H18O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7-9,11H,4,6H2,1-3H3
• InChI Key: RBVBEULSUHQTPE-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: 2.10
• Atomic LogP (AlogP): 2.57
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	+	0.6753	67.53%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6821	68.21%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9192	91.92%
OATP1B3 inhibitior	+	0.9436	94.36%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.5781	57.81%
P-glycoprotein inhibitior	-	0.9116	91.16%
P-glycoprotein substrate	-	0.8592	85.92%
CYP3A4 substrate	-	0.5489	54.89%
CYP2C9 substrate	-	0.7707	77.07%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.9062	90.62%
CYP2C9 inhibition	-	0.7829	78.29%
CYP2C19 inhibition	-	0.8041	80.41%
CYP2D6 inhibition	-	0.8028	80.28%
CYP1A2 inhibition	-	0.5754	57.54%
CYP2C8 inhibition	-	0.9804	98.04%
CYP inhibitory promiscuity	-	0.7333	73.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7233	72.33%
Carcinogenicity (trinary)	Non-required	0.5728	57.28%
Eye corrosion	-	0.9170	91.70%
Eye irritation	-	0.8377	83.77%
Skin irritation	+	0.6752	67.52%
Skin corrosion	-	0.9060	90.60%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3922	39.22%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.8032	80.32%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.5337	53.37%
Acute Oral Toxicity (c)	III	0.7310	73.10%
Estrogen receptor binding	-	0.6112	61.12%
Androgen receptor binding	-	0.7821	78.21%
Thyroid receptor binding	-	0.6976	69.76%
Glucocorticoid receptor binding	-	0.5940	59.40%
Aromatase binding	-	0.8031	80.31%
PPAR gamma	-	0.7927	79.27%
Honey bee toxicity	-	0.9401	94.01%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.9649	96.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.14%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.74%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	89.55%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	87.93%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.48%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.90%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.11%	90.71%

Plants that contains it

• Ardisia crenata
• Ardisia mamillata
• Cyclamen coum
• Cyclamen mirabile
• Helianthus annuus

Cross-Links

• PubChem: 72815083
• LOTUS: LTS0169865
• wikiData: Q104967272