Lumiquinone A

Details

• Internal ID: 8f719928-8b84-4dd7-a80b-f5e9a0365e95
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 4-amino-5-hydroxy-3-[(E)-2-phenylethenyl]-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione
• InChI: InChI=1S/C17H17NO3/c1-10(2)13-16(20)14(18)12(15(19)17(13)21)9-8-11-6-4-3-5-7-11/h3-10,20H,18H2,1-2H3/b9-8+
• InChI Key: PRUSJIIZBOAXFR-CMDGGOBGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₇NO₃
• Molecular Weight: 283.32 g/mol
• Exact Mass: 283.12084340 g/mol
• Topological Polar Surface Area (TPSA): 80.40 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.53
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• CHEMBL3582233

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9865	98.65%
Caco-2	+	0.7927	79.27%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7002	70.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8983	89.83%
OATP1B3 inhibitior	+	0.9507	95.07%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.4792	47.92%
P-glycoprotein inhibitior	-	0.6844	68.44%
P-glycoprotein substrate	-	0.8764	87.64%
CYP3A4 substrate	-	0.6322	63.22%
CYP2C9 substrate	-	0.8102	81.02%
CYP2D6 substrate	-	0.8548	85.48%
CYP3A4 inhibition	-	0.8215	82.15%
CYP2C9 inhibition	-	0.7173	71.73%
CYP2C19 inhibition	-	0.7126	71.26%
CYP2D6 inhibition	-	0.8574	85.74%
CYP1A2 inhibition	-	0.5402	54.02%
CYP2C8 inhibition	-	0.8887	88.87%
CYP inhibitory promiscuity	-	0.5807	58.07%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8087	80.87%
Carcinogenicity (trinary)	Non-required	0.5435	54.35%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.8038	80.38%
Skin irritation	-	0.8184	81.84%
Skin corrosion	-	0.9243	92.43%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6685	66.85%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.5658	56.58%
skin sensitisation	-	0.7375	73.75%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.6313	63.13%
Acute Oral Toxicity (c)	III	0.6866	68.66%
Estrogen receptor binding	+	0.8434	84.34%
Androgen receptor binding	+	0.7452	74.52%
Thyroid receptor binding	+	0.5771	57.71%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.7270	72.70%
PPAR gamma	+	0.5383	53.83%
Honey bee toxicity	-	0.8397	83.97%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9202	92.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.52%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.12%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.75%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.42%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.58%	86.33%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.03%	94.08%
CHEMBL3401	O75469	Pregnane X receptor	84.53%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.98%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.27%	99.23%
CHEMBL3959	P16083	Quinone reductase 2	80.78%	89.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122179408
• LOTUS: LTS0191925
• wikiData: Q77479595