2-Hydroxy-5-methoxy-3-pentadec-13-enylcyclohexa-2,5-diene-1,4-dione

Details

• Internal ID: 95b4fd22-3d18-49b0-a611-77883420f23b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones
• IUPAC Name: 2-hydroxy-5-methoxy-3-pentadec-13-enylcyclohexa-2,5-diene-1,4-dione
• InChI: InChI=1S/C22H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3-4,17,24H,5-16H2,1-2H3
• InChI Key: MNVVQRHSKMPYJZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₄
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.24570956 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 7.10
• Atomic LogP (AlogP): 5.74
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9692	96.92%
Caco-2	+	0.5748	57.48%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.9136	91.36%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.8559	85.59%
OATP1B3 inhibitior	+	0.9488	94.88%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.6891	68.91%
P-glycoprotein inhibitior	-	0.4660	46.60%
P-glycoprotein substrate	-	0.8190	81.90%
CYP3A4 substrate	+	0.5108	51.08%
CYP2C9 substrate	-	0.8003	80.03%
CYP2D6 substrate	-	0.8685	86.85%
CYP3A4 inhibition	-	0.9187	91.87%
CYP2C9 inhibition	-	0.8629	86.29%
CYP2C19 inhibition	-	0.7623	76.23%
CYP2D6 inhibition	-	0.6828	68.28%
CYP1A2 inhibition	-	0.8252	82.52%
CYP2C8 inhibition	-	0.7399	73.99%
CYP inhibitory promiscuity	-	0.8887	88.87%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8514	85.14%
Carcinogenicity (trinary)	Non-required	0.7291	72.91%
Eye corrosion	-	0.9621	96.21%
Eye irritation	+	0.6408	64.08%
Skin irritation	-	0.6536	65.36%
Skin corrosion	-	0.9716	97.16%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3820	38.20%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5204	52.04%
skin sensitisation	-	0.7223	72.23%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.5746	57.46%
Acute Oral Toxicity (c)	III	0.5672	56.72%
Estrogen receptor binding	+	0.7189	71.89%
Androgen receptor binding	+	0.6702	67.02%
Thyroid receptor binding	+	0.5604	56.04%
Glucocorticoid receptor binding	+	0.6167	61.67%
Aromatase binding	-	0.6690	66.90%
PPAR gamma	+	0.8179	81.79%
Honey bee toxicity	-	0.9132	91.32%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5924	59.24%
Fish aquatic toxicity	+	0.9742	97.42%

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	96.83%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.07%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.75%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.18%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.46%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.72%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.90%	96.00%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	83.90%	92.68%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.95%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.39%	89.34%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.05%	83.57%

Plants that contains it

• Polygala arillata

Cross-Links

• PubChem: 6325371
• NPASS: NPC159010