Nocapyrone G

Details

• Internal ID: 12e2c2e6-7a21-4816-b87d-ca35a2932b73
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 3-ethyl-6-[(E,4S)-4-hydroxypent-2-en-2-yl]pyran-2-one
• InChI: InChI=1S/C12H16O3/c1-4-10-5-6-11(15-12(10)14)8(2)7-9(3)13/h5-7,9,13H,4H2,1-3H3/b8-7+/t9-/m0/s1
• InChI Key: GCFLNLMFXNZUSH-FLOXNTQESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₃
• Molecular Weight: 208.25 g/mol
• Exact Mass: 208.109944368 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.99
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• CHEBI:69707
• CHEMBL1835445
• Q27138049

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9935	99.35%
Caco-2	+	0.8876	88.76%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8557	85.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9163	91.63%
OATP1B3 inhibitior	+	0.9688	96.88%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8210	82.10%
P-glycoprotein inhibitior	-	0.9564	95.64%
P-glycoprotein substrate	-	0.8723	87.23%
CYP3A4 substrate	-	0.6429	64.29%
CYP2C9 substrate	-	0.8102	81.02%
CYP2D6 substrate	-	0.8258	82.58%
CYP3A4 inhibition	-	0.8278	82.78%
CYP2C9 inhibition	-	0.5599	55.99%
CYP2C19 inhibition	+	0.6111	61.11%
CYP2D6 inhibition	-	0.9256	92.56%
CYP1A2 inhibition	-	0.6809	68.09%
CYP2C8 inhibition	-	0.9106	91.06%
CYP inhibitory promiscuity	+	0.6081	60.81%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.7946	79.46%
Carcinogenicity (trinary)	Non-required	0.5906	59.06%
Eye corrosion	-	0.9355	93.55%
Eye irritation	-	0.7827	78.27%
Skin irritation	+	0.5822	58.22%
Skin corrosion	-	0.9148	91.48%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7579	75.79%
Micronuclear	+	0.5359	53.59%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.5718	57.18%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.8356	83.56%
Acute Oral Toxicity (c)	III	0.7472	74.72%
Estrogen receptor binding	-	0.8382	83.82%
Androgen receptor binding	-	0.5917	59.17%
Thyroid receptor binding	-	0.7656	76.56%
Glucocorticoid receptor binding	-	0.8374	83.74%
Aromatase binding	-	0.5676	56.76%
PPAR gamma	-	0.5672	56.72%
Honey bee toxicity	-	0.8713	87.13%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.9611	96.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.63%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.64%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.92%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.58%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.05%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.70%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.63%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.73%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.22%	99.17%
CHEMBL2039	P27338	Monoamine oxidase B	82.10%	92.51%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.13%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53346060
• LOTUS: LTS0227551
• wikiData: Q27138049