Nakitriol

Details

• Internal ID: c56cb810-5c79-496a-85e8-42a952bfc54f
• Taxonomy: Benzenoids > Phenols > Benzenediols > Hydroquinones
• IUPAC Name: 2-[(2E)-1-hydroxypenta-2,4-dien-2-yl]benzene-1,4-diol
• InChI: InChI=1S/C11H12O3/c1-2-3-8(7-12)10-6-9(13)4-5-11(10)14/h2-6,12-14H,1,7H2/b8-3-
• InChI Key: ZUPUPHLFVHTOID-BAQGIRSFSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₃
• Molecular Weight: 192.21 g/mol
• Exact Mass: 192.078644241 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.66
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• CHEBI:80786
• CHEMBL3397815
• SCHEMBL16431852
• DTXSID301185715
• BDBM50062775
• 161407-86-9
• C16896
• Q27149834
• 2-[(2E)-1-hydroxypenta-2,4-dien-2-yl]benzene-1,4-diol
• 2-[(1E)-1-(Hydroxymethyl)-1,3-butadien-1-yl]-1,4-benzenediol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9872	98.72%
Caco-2	+	0.5607	56.07%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8323	83.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8917	89.17%
OATP1B3 inhibitior	+	0.9476	94.76%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9352	93.52%
P-glycoprotein inhibitior	-	0.9798	97.98%
P-glycoprotein substrate	-	0.9175	91.75%
CYP3A4 substrate	-	0.6626	66.26%
CYP2C9 substrate	-	0.8120	81.20%
CYP2D6 substrate	-	0.7186	71.86%
CYP3A4 inhibition	+	0.5582	55.82%
CYP2C9 inhibition	-	0.5072	50.72%
CYP2C19 inhibition	+	0.5513	55.13%
CYP2D6 inhibition	-	0.8472	84.72%
CYP1A2 inhibition	+	0.6761	67.61%
CYP2C8 inhibition	-	0.6648	66.48%
CYP inhibitory promiscuity	+	0.7794	77.94%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7271	72.71%
Carcinogenicity (trinary)	Non-required	0.7180	71.80%
Eye corrosion	-	0.8523	85.23%
Eye irritation	+	0.9818	98.18%
Skin irritation	+	0.5093	50.93%
Skin corrosion	-	0.7488	74.88%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6902	69.02%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.5815	58.15%
skin sensitisation	+	0.8496	84.96%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.4934	49.34%
Acute Oral Toxicity (c)	III	0.6057	60.57%
Estrogen receptor binding	+	0.6887	68.87%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5580	55.80%
Glucocorticoid receptor binding	+	0.6900	69.00%
Aromatase binding	+	0.5615	56.15%
PPAR gamma	+	0.7390	73.90%
Honey bee toxicity	-	0.9085	90.85%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9644	96.44%

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	98.59%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	95.49%	98.35%
CHEMBL1951	P21397	Monoamine oxidase A	91.32%	91.49%
CHEMBL2581	P07339	Cathepsin D	87.54%	98.95%
CHEMBL3194	P02766	Transthyretin	85.25%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.59%	95.56%
CHEMBL4208	P20618	Proteasome component C5	83.37%	90.00%
CHEMBL1977	P11473	Vitamin D receptor	82.97%	99.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.08%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.94%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	80.53%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10420098
• LOTUS: LTS0135665
• wikiData: Q27149834