1-(2,5-dimethoxy-1,4-benzoquinon-3-yl)-16-(2,5-dimethoxy-6-methyl-1,4-benzoquinon-3-yl)-Z-8-hexadecene

Details

• Internal ID: 6d59eab9-8944-4a13-aad4-75b37b0f12e5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones
• IUPAC Name: 2-[(Z)-16-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-3,6-dimethoxy-5-methylcyclohexa-2,5-diene-1,4-dione
• InChI: InChI=1S/C33H46O8/c1-23-28(35)33(41-5)25(30(37)31(23)39-3)21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-24-29(36)27(38-2)22-26(34)32(24)40-4/h6-7,22H,8-21H2,1-5H3/b7-6-
• InChI Key: ROEJQGVUASDUCK-SREVYHEPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₆O₈
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.31926842 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 8.10
• Atomic LogP (AlogP): 6.56
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 20

Synonyms

• ROEJQGVUASDUCK-SREVYHEPSA-N
• 1-(2,5-dimethoxy-1,4-benzoquinon-3-yl)-16-(2,5-dimethoxy-6-methyl-1,4-benzoquinon-3-yl)-Z-8-hexadecene

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9845	98.45%
Caco-2	-	0.7539	75.39%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8911	89.11%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.8823	88.23%
OATP1B3 inhibitior	+	0.9561	95.61%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9642	96.42%
P-glycoprotein inhibitior	+	0.8290	82.90%
P-glycoprotein substrate	-	0.7958	79.58%
CYP3A4 substrate	+	0.5690	56.90%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	-	0.8668	86.68%
CYP3A4 inhibition	-	0.8024	80.24%
CYP2C9 inhibition	-	0.8030	80.30%
CYP2C19 inhibition	-	0.5700	57.00%
CYP2D6 inhibition	-	0.8941	89.41%
CYP1A2 inhibition	-	0.7689	76.89%
CYP2C8 inhibition	-	0.7178	71.78%
CYP inhibitory promiscuity	-	0.5646	56.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8057	80.57%
Carcinogenicity (trinary)	Non-required	0.6641	66.41%
Eye corrosion	-	0.9613	96.13%
Eye irritation	-	0.8730	87.30%
Skin irritation	-	0.7775	77.75%
Skin corrosion	-	0.9869	98.69%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7174	71.74%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.6421	64.21%
skin sensitisation	-	0.7859	78.59%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.5776	57.76%
Acute Oral Toxicity (c)	III	0.7097	70.97%
Estrogen receptor binding	+	0.7316	73.16%
Androgen receptor binding	+	0.7012	70.12%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6749	67.49%
Aromatase binding	+	0.5271	52.71%
PPAR gamma	+	0.6717	67.17%
Honey bee toxicity	-	0.8765	87.65%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9767	97.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.32%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.81%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.73%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.27%	93.99%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.02%	99.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	89.97%	85.94%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.04%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.02%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.80%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.85%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	83.34%	94.73%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	83.06%	92.68%

Plants that contains it

• Astilbe rubra

Cross-Links

• PubChem: 9985484
• NPASS: NPC16115