Citreoviripyrone B

Details

• Internal ID: eadf8872-4f42-434c-9d5e-16b1cd422df3
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one
• InChI: InChI=1S/C14H16O3/c1-4-5-6-7-8-9-12-11(2)13(16-3)10-14(15)17-12/h4-10H,1-3H3/b5-4+,7-6+,9-8+
• InChI Key: SXVWISLKTAUXGO-ZAJAATJQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₃
• Molecular Weight: 232.27 g/mol
• Exact Mass: 232.109944368 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.10
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9910	99.10%
Caco-2	+	0.9039	90.39%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8117	81.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8824	88.24%
OATP1B3 inhibitior	+	0.9887	98.87%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5603	56.03%
P-glycoprotein inhibitior	-	0.7356	73.56%
P-glycoprotein substrate	-	0.9165	91.65%
CYP3A4 substrate	-	0.5550	55.50%
CYP2C9 substrate	-	0.6203	62.03%
CYP2D6 substrate	-	0.8701	87.01%
CYP3A4 inhibition	-	0.9150	91.50%
CYP2C9 inhibition	-	0.9695	96.95%
CYP2C19 inhibition	-	0.6448	64.48%
CYP2D6 inhibition	-	0.9608	96.08%
CYP1A2 inhibition	+	0.6162	61.62%
CYP2C8 inhibition	-	0.7892	78.92%
CYP inhibitory promiscuity	+	0.5534	55.34%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8441	84.41%
Carcinogenicity (trinary)	Non-required	0.5807	58.07%
Eye corrosion	-	0.6003	60.03%
Eye irritation	+	0.5787	57.87%
Skin irritation	-	0.5251	52.51%
Skin corrosion	-	0.9793	97.93%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6768	67.68%
Micronuclear	+	0.5859	58.59%
Hepatotoxicity	+	0.5783	57.83%
skin sensitisation	-	0.8918	89.18%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.5425	54.25%
Acute Oral Toxicity (c)	III	0.6086	60.86%
Estrogen receptor binding	+	0.8789	87.89%
Androgen receptor binding	+	0.5442	54.42%
Thyroid receptor binding	-	0.5284	52.84%
Glucocorticoid receptor binding	-	0.5585	55.85%
Aromatase binding	+	0.8475	84.75%
PPAR gamma	-	0.4853	48.53%
Honey bee toxicity	-	0.8696	86.96%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8922	89.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.26%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.79%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.78%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.76%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.72%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.62%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	82.05%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.76%	94.45%
CHEMBL2581	P07339	Cathepsin D	81.15%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102193198
• LOTUS: LTS0230949
• wikiData: Q77375093