4-[(Z)-dodec-5-enoyl]-5-hydroxy-2-methylidenefuran-3-one

Details

• Internal ID: 43f0d411-29af-4d2c-93c7-ff4375533a98
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones
• IUPAC Name: 4-[(Z)-dodec-5-enoyl]-5-hydroxy-2-methylidenefuran-3-one
• SMILES (Canonical): CCCCCCC=CCCCC(=O)C1=C(OC(=C)C1=O)O
• SMILES (Isomeric): CCCCCC/C=C\CCCC(=O)C1=C(OC(=C)C1=O)O
• InChI: InChI=1S/C17H24O4/c1-3-4-5-6-7-8-9-10-11-12-14(18)15-16(19)13(2)21-17(15)20/h8-9,20H,2-7,10-12H2,1H3/b9-8-
• InChI Key: KRBPEGLVVABQIF-HJWRWDBZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₄
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.16745924 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 4.14
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9495	94.95%
Caco-2	+	0.5234	52.34%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7014	70.14%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	-	0.3345	33.45%
OATP1B3 inhibitior	+	0.9297	92.97%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.5949	59.49%
P-glycoprotein inhibitior	-	0.7889	78.89%
P-glycoprotein substrate	-	0.8478	84.78%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8588	85.88%
CYP3A4 inhibition	-	0.6323	63.23%
CYP2C9 inhibition	-	0.8536	85.36%
CYP2C19 inhibition	-	0.6312	63.12%
CYP2D6 inhibition	-	0.8944	89.44%
CYP1A2 inhibition	-	0.6059	60.59%
CYP2C8 inhibition	-	0.7684	76.84%
CYP inhibitory promiscuity	-	0.9019	90.19%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6339	63.39%
Eye corrosion	-	0.9633	96.33%
Eye irritation	+	0.8006	80.06%
Skin irritation	+	0.6204	62.04%
Skin corrosion	-	0.8893	88.93%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5525	55.25%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.6594	65.94%
skin sensitisation	-	0.8378	83.78%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.6120	61.20%
Acute Oral Toxicity (c)	III	0.5831	58.31%
Estrogen receptor binding	-	0.5072	50.72%
Androgen receptor binding	-	0.5823	58.23%
Thyroid receptor binding	-	0.5107	51.07%
Glucocorticoid receptor binding	+	0.6742	67.42%
Aromatase binding	-	0.5874	58.74%
PPAR gamma	+	0.8239	82.39%
Honey bee toxicity	-	0.9654	96.54%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.8378	83.78%
Fish aquatic toxicity	+	0.9929	99.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	95.92%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.67%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.39%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.83%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.53%	94.73%
CHEMBL230	P35354	Cyclooxygenase-2	89.05%	89.63%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.00%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.80%	95.56%
CHEMBL1781	P11387	DNA topoisomerase I	84.63%	97.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.76%	85.94%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.22%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.11%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.53%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6443969
• LOTUS: LTS0087301
• wikiData: Q105144917