Pezizolide G

Details

• Internal ID: b61fa6af-a748-4d6c-b486-f2ac51b50a27
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 3-[(E)-but-2-enyl]-4-prop-1-enyl-2H-furan-5-one
• SMILES (Canonical): CC=CCC1=C(C(=O)OC1)C=CC
• SMILES (Isomeric): C/C=C/CC1=C(C(=O)OC1)C=CC
• InChI: InChI=1S/C11H14O2/c1-3-5-7-9-8-13-11(12)10(9)6-4-2/h3-6H,7-8H2,1-2H3/b5-3+,6-4?
• InChI Key: NPBJHCVHBJXIDJ-UHMKDZKBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₂
• Molecular Weight: 178.23 g/mol
• Exact Mass: 178.099379685 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.38
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7423	74.23%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5685	56.85%
OATP2B1 inhibitior	-	0.8594	85.94%
OATP1B1 inhibitior	+	0.9226	92.26%
OATP1B3 inhibitior	+	0.9500	95.00%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7701	77.01%
P-glycoprotein inhibitior	-	0.9836	98.36%
P-glycoprotein substrate	-	0.8881	88.81%
CYP3A4 substrate	-	0.6563	65.63%
CYP2C9 substrate	-	0.6247	62.47%
CYP2D6 substrate	-	0.8758	87.58%
CYP3A4 inhibition	-	0.9587	95.87%
CYP2C9 inhibition	-	0.9185	91.85%
CYP2C19 inhibition	-	0.8518	85.18%
CYP2D6 inhibition	-	0.9267	92.67%
CYP1A2 inhibition	-	0.5825	58.25%
CYP2C8 inhibition	-	0.9699	96.99%
CYP inhibitory promiscuity	-	0.6645	66.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8244	82.44%
Carcinogenicity (trinary)	Non-required	0.5896	58.96%
Eye corrosion	+	0.5357	53.57%
Eye irritation	+	0.9156	91.56%
Skin irritation	+	0.6896	68.96%
Skin corrosion	-	0.7438	74.38%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5876	58.76%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.7927	79.27%
skin sensitisation	+	0.5435	54.35%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.5990	59.90%
Acute Oral Toxicity (c)	III	0.7429	74.29%
Estrogen receptor binding	-	0.8436	84.36%
Androgen receptor binding	-	0.7518	75.18%
Thyroid receptor binding	-	0.8373	83.73%
Glucocorticoid receptor binding	-	0.8643	86.43%
Aromatase binding	-	0.8117	81.17%
PPAR gamma	-	0.6373	63.73%
Honey bee toxicity	-	0.9125	91.25%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9165	91.65%

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	92.33%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.93%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.06%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.42%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.31%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.74%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.20%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584610
• LOTUS: LTS0184367
• wikiData: Q77372326