Nakienone B

Details

• Internal ID: 1b77665d-1255-4bf4-97e9-8c18054bab5a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 4-hydroxy-2-(1-hydroxypenta-2,4-dien-2-yl)cyclohex-2-en-1-one
• InChI: InChI=1S/C11H14O3/c1-2-3-8(7-12)10-6-9(13)4-5-11(10)14/h2-3,6,9,12-13H,1,4-5,7H2
• InChI Key: NULAGQBHFUHTPE-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₃
• Molecular Weight: 194.23 g/mol
• Exact Mass: 194.094294304 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.74
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• DTXSID101046957

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	+	0.8507	85.07%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8781	87.81%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.9428	94.28%
OATP1B3 inhibitior	+	0.9506	95.06%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9384	93.84%
P-glycoprotein inhibitior	-	0.9815	98.15%
P-glycoprotein substrate	-	0.9292	92.92%
CYP3A4 substrate	-	0.5455	54.55%
CYP2C9 substrate	-	0.7952	79.52%
CYP2D6 substrate	-	0.8355	83.55%
CYP3A4 inhibition	-	0.8069	80.69%
CYP2C9 inhibition	-	0.8855	88.55%
CYP2C19 inhibition	-	0.8080	80.80%
CYP2D6 inhibition	-	0.8752	87.52%
CYP1A2 inhibition	-	0.8763	87.63%
CYP2C8 inhibition	-	0.9273	92.73%
CYP inhibitory promiscuity	-	0.9112	91.12%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8738	87.38%
Carcinogenicity (trinary)	Non-required	0.7412	74.12%
Eye corrosion	-	0.9083	90.83%
Eye irritation	+	0.9459	94.59%
Skin irritation	-	0.7361	73.61%
Skin corrosion	-	0.9603	96.03%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7125	71.25%
Micronuclear	-	0.8741	87.41%
Hepatotoxicity	+	0.5177	51.77%
skin sensitisation	+	0.5887	58.87%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.4527	45.27%
Acute Oral Toxicity (c)	III	0.7180	71.80%
Estrogen receptor binding	-	0.8270	82.70%
Androgen receptor binding	-	0.8925	89.25%
Thyroid receptor binding	-	0.7364	73.64%
Glucocorticoid receptor binding	-	0.7448	74.48%
Aromatase binding	-	0.9239	92.39%
PPAR gamma	-	0.5550	55.50%
Honey bee toxicity	-	0.8770	87.70%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.6528	65.28%

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	96.71%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	95.96%	83.82%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	93.04%	82.05%
CHEMBL2581	P07339	Cathepsin D	91.30%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	89.19%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.01%	95.56%
CHEMBL4530	P00488	Coagulation factor XIII	87.94%	96.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.02%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.48%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.81%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85348811
• LOTUS: LTS0053814
• wikiData: Q104180031