[4-Hydroxy-5-[16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate

Details

• Internal ID: e053b612-4fb8-407c-99ae-7f439ac15d7e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones
• IUPAC Name: [4-hydroxy-5-[16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
• InChI: InChI=1S/C32H42O9/c1-21-27(35)30(38)24(31(39)32(21)41-22(2)33)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-23-28(36)25(34)20-26(40-3)29(23)37/h4-5,20,36,38H,6-19H2,1-3H3
• InChI Key: ITQYJLQFOINUNA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₂O₉
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.28288291 g/mol
• Topological Polar Surface Area (TPSA): 144.00 Ų
• XlogP: 7.30
• Atomic LogP (AlogP): 6.30
• H-Bond Acceptor: 9
• H-Bond Donor: 2
• Rotatable Bonds: 18

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9044	90.44%
Caco-2	-	0.8000	80.00%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.9110	91.10%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.8752	87.52%
OATP1B3 inhibitior	+	0.8885	88.85%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9188	91.88%
P-glycoprotein inhibitior	+	0.7626	76.26%
P-glycoprotein substrate	-	0.6642	66.42%
CYP3A4 substrate	+	0.5962	59.62%
CYP2C9 substrate	-	0.6016	60.16%
CYP2D6 substrate	-	0.8850	88.50%
CYP3A4 inhibition	-	0.8769	87.69%
CYP2C9 inhibition	-	0.7613	76.13%
CYP2C19 inhibition	-	0.6644	66.44%
CYP2D6 inhibition	-	0.8378	83.78%
CYP1A2 inhibition	-	0.8141	81.41%
CYP2C8 inhibition	+	0.4520	45.20%
CYP inhibitory promiscuity	-	0.8370	83.70%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8657	86.57%
Carcinogenicity (trinary)	Non-required	0.6993	69.93%
Eye corrosion	-	0.9801	98.01%
Eye irritation	-	0.8654	86.54%
Skin irritation	-	0.7822	78.22%
Skin corrosion	-	0.9773	97.73%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8204	82.04%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.6726	67.26%
Acute Oral Toxicity (c)	III	0.4584	45.84%
Estrogen receptor binding	+	0.6731	67.31%
Androgen receptor binding	+	0.7219	72.19%
Thyroid receptor binding	-	0.5335	53.35%
Glucocorticoid receptor binding	+	0.6757	67.57%
Aromatase binding	+	0.5298	52.98%
PPAR gamma	+	0.6272	62.72%
Honey bee toxicity	-	0.8639	86.39%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6062	60.62%
Fish aquatic toxicity	+	0.9842	98.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.20%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.00%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.79%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.94%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.52%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.44%	96.09%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	91.05%	92.68%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.81%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.16%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.28%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	85.91%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.08%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.74%	89.00%

Plants that contains it

• Ardisia sieboldii

Cross-Links

• PubChem: 162961429
• LOTUS: LTS0159058
• wikiData: Q105120235