(4s)-10-Hydroxy-10-methyl-11-oxo-dodec-2-en-1,4-olide

Details

• Internal ID: c5b35de9-e6fc-40dc-be1d-3994d9c163b3
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (2S)-2-(6-hydroxy-6-methyl-7-oxooctyl)-2H-furan-5-one
• SMILES (Canonical): CC(=O)C(C)(CCCCCC1C=CC(=O)O1)O
• SMILES (Isomeric): CC(=O)C(C)(CCCCC[C@H]1C=CC(=O)O1)O
• InChI: InChI=1S/C13H20O4/c1-10(14)13(2,16)9-5-3-4-6-11-7-8-12(15)17-11/h7-8,11,16H,3-6,9H2,1-2H3/t11-,13?/m0/s1
• InChI Key: CIXUOGLICKUHDS-AMGKYWFPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₄
• Molecular Weight: 240.29 g/mol
• Exact Mass: 240.13615911 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.76
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9531	95.31%
Caco-2	+	0.7393	73.93%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8111	81.11%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.8454	84.54%
OATP1B3 inhibitior	+	0.9099	90.99%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8442	84.42%
P-glycoprotein inhibitior	-	0.9547	95.47%
P-glycoprotein substrate	-	0.7993	79.93%
CYP3A4 substrate	+	0.5266	52.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9016	90.16%
CYP3A4 inhibition	-	0.8430	84.30%
CYP2C9 inhibition	-	0.9060	90.60%
CYP2C19 inhibition	-	0.8572	85.72%
CYP2D6 inhibition	-	0.9489	94.89%
CYP1A2 inhibition	-	0.7904	79.04%
CYP2C8 inhibition	-	0.8965	89.65%
CYP inhibitory promiscuity	-	0.9777	97.77%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9028	90.28%
Carcinogenicity (trinary)	Non-required	0.6934	69.34%
Eye corrosion	-	0.9609	96.09%
Eye irritation	-	0.6461	64.61%
Skin irritation	+	0.5521	55.21%
Skin corrosion	-	0.8968	89.68%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5776	57.76%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5075	50.75%
skin sensitisation	-	0.7763	77.63%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.5926	59.26%
Acute Oral Toxicity (c)	III	0.6113	61.13%
Estrogen receptor binding	-	0.5903	59.03%
Androgen receptor binding	-	0.7437	74.37%
Thyroid receptor binding	+	0.5433	54.33%
Glucocorticoid receptor binding	+	0.7106	71.06%
Aromatase binding	-	0.8515	85.15%
PPAR gamma	+	0.6293	62.93%
Honey bee toxicity	-	0.9464	94.64%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5038	50.38%
Fish aquatic toxicity	+	0.9309	93.09%

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	97.20%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.21%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.02%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.89%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.00%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.99%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.55%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 154926171
• LOTUS: LTS0234315
• wikiData: Q105255505