Pyrenocine J

Details

• Internal ID: cff4156a-6793-452c-8236-63d4b7a8f125
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: (7S)-7-ethyl-4-methoxy-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one
• SMILES (Canonical): CCC1CC2=C(CO1)C(=CC(=O)O2)OC
• SMILES (Isomeric): CC[C@H]1CC2=C(CO1)C(=CC(=O)O2)OC
• InChI: InChI=1S/C11H14O4/c1-3-7-4-10-8(6-14-7)9(13-2)5-11(12)15-10/h5,7H,3-4,6H2,1-2H3/t7-/m0/s1
• InChI Key: GBPMVIAHTDJTEZ-ZETCQYMHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₄
• Molecular Weight: 210.23 g/mol
• Exact Mass: 210.08920892 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.50
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• CHEMBL2288015

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9923	99.23%
Caco-2	+	0.8976	89.76%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6763	67.63%
OATP2B1 inhibitior	-	0.8493	84.93%
OATP1B1 inhibitior	+	0.9536	95.36%
OATP1B3 inhibitior	+	0.9393	93.93%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8345	83.45%
P-glycoprotein inhibitior	-	0.9266	92.66%
P-glycoprotein substrate	-	0.8001	80.01%
CYP3A4 substrate	-	0.5519	55.19%
CYP2C9 substrate	-	0.5872	58.72%
CYP2D6 substrate	-	0.8464	84.64%
CYP3A4 inhibition	-	0.6861	68.61%
CYP2C9 inhibition	-	0.5230	52.30%
CYP2C19 inhibition	+	0.7292	72.92%
CYP2D6 inhibition	-	0.7781	77.81%
CYP1A2 inhibition	+	0.7544	75.44%
CYP2C8 inhibition	-	0.8011	80.11%
CYP inhibitory promiscuity	+	0.6972	69.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9213	92.13%
Carcinogenicity (trinary)	Non-required	0.6753	67.53%
Eye corrosion	-	0.9635	96.35%
Eye irritation	-	0.6960	69.60%
Skin irritation	-	0.8278	82.78%
Skin corrosion	-	0.9777	97.77%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4672	46.72%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.7783	77.83%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.6234	62.34%
Acute Oral Toxicity (c)	III	0.6695	66.95%
Estrogen receptor binding	-	0.6611	66.11%
Androgen receptor binding	+	0.5388	53.88%
Thyroid receptor binding	-	0.7214	72.14%
Glucocorticoid receptor binding	-	0.6193	61.93%
Aromatase binding	-	0.7903	79.03%
PPAR gamma	+	0.5616	56.16%
Honey bee toxicity	-	0.9202	92.02%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9360	93.60%

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	92.40%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.18%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.71%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.57%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.74%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.47%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.11%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.59%	97.09%
CHEMBL2535	P11166	Glucose transporter	85.35%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.59%	92.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.02%	90.71%
CHEMBL255	P29275	Adenosine A2b receptor	80.39%	98.59%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.21%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.06%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76312966
• LOTUS: LTS0047463
• wikiData: Q75056985