2,5-Dihydroxy-3-methyl-6-undecylcyclohexa-2,5-diene-1,4-dione

Details

• Internal ID: 59556644-21b2-481e-89e3-8701c41c3959
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones
• IUPAC Name: 2,5-dihydroxy-3-methyl-6-undecylcyclohexa-2,5-diene-1,4-dione
• InChI: InChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-10-11-12-14-17(21)15(19)13(2)16(20)18(14)22/h19,22H,3-12H2,1-2H3
• InChI Key: WHTMLUJBLXPXNU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₄
• Molecular Weight: 308.40 g/mol
• Exact Mass: 308.19875937 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 4.70
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9745	97.45%
Caco-2	+	0.6712	67.12%
Blood Brain Barrier	-	0.5815	58.15%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8772	87.72%
OATP2B1 inhibitior	-	0.8499	84.99%
OATP1B1 inhibitior	+	0.9322	93.22%
OATP1B3 inhibitior	+	0.9515	95.15%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6564	65.64%
BSEP inhibitior	-	0.7254	72.54%
P-glycoprotein inhibitior	-	0.8219	82.19%
P-glycoprotein substrate	-	0.8834	88.34%
CYP3A4 substrate	-	0.5700	57.00%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.8667	86.67%
CYP3A4 inhibition	-	0.7100	71.00%
CYP2C9 inhibition	-	0.8781	87.81%
CYP2C19 inhibition	-	0.8617	86.17%
CYP2D6 inhibition	+	0.7042	70.42%
CYP1A2 inhibition	-	0.8954	89.54%
CYP2C8 inhibition	-	0.9248	92.48%
CYP inhibitory promiscuity	-	0.8363	83.63%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8823	88.23%
Carcinogenicity (trinary)	Non-required	0.6478	64.78%
Eye corrosion	-	0.9742	97.42%
Eye irritation	+	0.8421	84.21%
Skin irritation	-	0.6035	60.35%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3978	39.78%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5322	53.22%
skin sensitisation	-	0.5984	59.84%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.7933	79.33%
Acute Oral Toxicity (c)	III	0.5620	56.20%
Estrogen receptor binding	+	0.6133	61.33%
Androgen receptor binding	+	0.5461	54.61%
Thyroid receptor binding	+	0.5341	53.41%
Glucocorticoid receptor binding	+	0.5474	54.74%
Aromatase binding	-	0.5474	54.74%
PPAR gamma	+	0.7682	76.82%
Honey bee toxicity	-	0.9877	98.77%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	+	0.7784	77.84%
Fish aquatic toxicity	+	0.9965	99.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.84%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	95.75%	89.63%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	94.34%	92.68%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	94.07%	85.94%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.75%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	87.90%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.24%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.55%	99.23%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.62%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.16%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.63%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.98%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.50%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.06%	97.29%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.94%	90.71%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.15%	91.81%

Plants that contains it

• Myrsine africana

Cross-Links

• PubChem: 23955911
• LOTUS: LTS0267866
• wikiData: Q105305806