Aculeatusquinone A

Details

• Internal ID: 5b844707-7b08-48d8-aae9-fcd89af453dd
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Xylenes > Xylenols > p-Xylenols
• IUPAC Name: 2-hydroxy-5-(3-hydroxy-2,5-dimethylphenoxy)-3,6-dimethylcyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CC1=CC(=C(C(=C1)OC2=C(C(=O)C(=C(C2=O)C)O)C)C)O
• SMILES (Isomeric): CC1=CC(=C(C(=C1)OC2=C(C(=O)C(=C(C2=O)C)O)C)C)O
• InChI: InChI=1S/C16H16O5/c1-7-5-11(17)8(2)12(6-7)21-16-10(4)14(19)13(18)9(3)15(16)20/h5-6,17-18H,1-4H3
• InChI Key: UYEYZGKXIGOAJX-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₅
• Molecular Weight: 288.29 g/mol
• Exact Mass: 288.09977361 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.65
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9907	99.07%
Caco-2	+	0.8407	84.07%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8288	82.88%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.9312	93.12%
OATP1B3 inhibitior	+	0.9060	90.60%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6227	62.27%
P-glycoprotein inhibitior	-	0.9037	90.37%
P-glycoprotein substrate	-	0.9738	97.38%
CYP3A4 substrate	-	0.5537	55.37%
CYP2C9 substrate	-	0.8145	81.45%
CYP2D6 substrate	-	0.8663	86.63%
CYP3A4 inhibition	-	0.7130	71.30%
CYP2C9 inhibition	+	0.6267	62.67%
CYP2C19 inhibition	+	0.8101	81.01%
CYP2D6 inhibition	-	0.7059	70.59%
CYP1A2 inhibition	+	0.9028	90.28%
CYP2C8 inhibition	-	0.8575	85.75%
CYP inhibitory promiscuity	+	0.7390	73.90%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7676	76.76%
Carcinogenicity (trinary)	Non-required	0.6098	60.98%
Eye corrosion	-	0.9738	97.38%
Eye irritation	+	0.7416	74.16%
Skin irritation	-	0.6923	69.23%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4353	43.53%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.6474	64.74%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.7498	74.98%
Acute Oral Toxicity (c)	III	0.5697	56.97%
Estrogen receptor binding	+	0.7139	71.39%
Androgen receptor binding	+	0.6897	68.97%
Thyroid receptor binding	-	0.6041	60.41%
Glucocorticoid receptor binding	-	0.5966	59.66%
Aromatase binding	-	0.6436	64.36%
PPAR gamma	+	0.6205	62.05%
Honey bee toxicity	-	0.9197	91.97%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5850	58.50%
Fish aquatic toxicity	+	0.9933	99.33%

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	96.78%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.85%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	91.21%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.99%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	87.70%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	87.34%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.58%	99.15%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.68%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.72%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.84%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.79%	86.33%
CHEMBL4208	P20618	Proteasome component C5	80.91%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71606914
• LOTUS: LTS0268484
• wikiData: Q104199065