(2Z)-2-[5-hydroxy-4-[(E)-4-methyloct-2-enoyl]-3-oxofuran-2-ylidene]acetic acid

Details

• Internal ID: 56054f12-63a0-460e-a38f-46824902f03e
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones
• IUPAC Name: (2Z)-2-[5-hydroxy-4-[(E)-4-methyloct-2-enoyl]-3-oxofuran-2-ylidene]acetic acid
• InChI: InChI=1S/C15H18O6/c1-3-4-5-9(2)6-7-10(16)13-14(19)11(8-12(17)18)21-15(13)20/h6-9,20H,3-5H2,1-2H3,(H,17,18)/b7-6+,11-8-
• InChI Key: ZKZDPWNAOFYOQW-VEQVDCDKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₆
• Molecular Weight: 294.30 g/mol
• Exact Mass: 294.11033829 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.28
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9533	95.33%
Caco-2	-	0.6012	60.12%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6704	67.04%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8280	82.80%
OATP1B3 inhibitior	+	0.9416	94.16%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8117	81.17%
P-glycoprotein inhibitior	-	0.8684	86.84%
P-glycoprotein substrate	-	0.7475	74.75%
CYP3A4 substrate	+	0.5052	50.52%
CYP2C9 substrate	-	0.5837	58.37%
CYP2D6 substrate	-	0.8955	89.55%
CYP3A4 inhibition	-	0.7200	72.00%
CYP2C9 inhibition	-	0.7803	78.03%
CYP2C19 inhibition	-	0.6861	68.61%
CYP2D6 inhibition	-	0.8515	85.15%
CYP1A2 inhibition	-	0.5909	59.09%
CYP2C8 inhibition	-	0.8842	88.42%
CYP inhibitory promiscuity	-	0.7977	79.77%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5218	52.18%
Eye corrosion	-	0.9618	96.18%
Eye irritation	-	0.7577	75.77%
Skin irritation	+	0.5358	53.58%
Skin corrosion	-	0.8225	82.25%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6065	60.65%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.7680	76.80%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.5747	57.47%
Acute Oral Toxicity (c)	III	0.6020	60.20%
Estrogen receptor binding	+	0.5892	58.92%
Androgen receptor binding	+	0.6552	65.52%
Thyroid receptor binding	-	0.6040	60.40%
Glucocorticoid receptor binding	+	0.6411	64.11%
Aromatase binding	+	0.7650	76.50%
PPAR gamma	+	0.8600	86.00%
Honey bee toxicity	-	0.9259	92.59%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9642	96.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.29%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.55%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.54%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.54%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.55%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.28%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.95%	95.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.92%	100.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	87.13%	92.29%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.57%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.30%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.33%	89.34%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.69%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5388580
• LOTUS: LTS0154157
• wikiData: Q105378808