7'-Hydroxyseiridin

Details

• Internal ID: 24d7f533-4518-4f8d-9480-67fde82e5599
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 3-(1,6-dihydroxyheptyl)-4-methyl-2H-furan-5-one
• InChI: InChI=1S/C12H20O4/c1-8(13)5-3-4-6-11(14)10-7-16-12(15)9(10)2/h8,11,13-14H,3-7H2,1-2H3
• InChI Key: DCUDDTMRYXTTLF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₄
• Molecular Weight: 228.28 g/mol
• Exact Mass: 228.13615911 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.16
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9682	96.82%
Caco-2	+	0.7175	71.75%
Blood Brain Barrier	+	0.5534	55.34%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7940	79.40%
OATP2B1 inhibitior	-	0.8492	84.92%
OATP1B1 inhibitior	+	0.9558	95.58%
OATP1B3 inhibitior	+	0.9679	96.79%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6215	62.15%
BSEP inhibitior	-	0.7197	71.97%
P-glycoprotein inhibitior	-	0.9402	94.02%
P-glycoprotein substrate	-	0.9236	92.36%
CYP3A4 substrate	-	0.5484	54.84%
CYP2C9 substrate	-	0.6048	60.48%
CYP2D6 substrate	-	0.8700	87.00%
CYP3A4 inhibition	-	0.6885	68.85%
CYP2C9 inhibition	-	0.9274	92.74%
CYP2C19 inhibition	-	0.8544	85.44%
CYP2D6 inhibition	-	0.9167	91.67%
CYP1A2 inhibition	-	0.7639	76.39%
CYP2C8 inhibition	-	0.9910	99.10%
CYP inhibitory promiscuity	-	0.9087	90.87%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9428	94.28%
Carcinogenicity (trinary)	Non-required	0.6856	68.56%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.6878	68.78%
Skin irritation	-	0.5968	59.68%
Skin corrosion	-	0.9529	95.29%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6438	64.38%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5928	59.28%
skin sensitisation	-	0.8873	88.73%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5521	55.21%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.4560	45.60%
Acute Oral Toxicity (c)	III	0.4551	45.51%
Estrogen receptor binding	-	0.6147	61.47%
Androgen receptor binding	-	0.6985	69.85%
Thyroid receptor binding	-	0.6169	61.69%
Glucocorticoid receptor binding	-	0.6125	61.25%
Aromatase binding	-	0.7076	70.76%
PPAR gamma	-	0.5357	53.57%
Honey bee toxicity	-	0.9749	97.49%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9643	96.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.88%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.54%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	92.04%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.46%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.04%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.91%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.88%	96.47%
CHEMBL4040	P28482	MAP kinase ERK2	85.57%	83.82%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.24%	93.56%
CHEMBL2039	P27338	Monoamine oxidase B	80.69%	92.51%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.46%	90.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10376475
• LOTUS: LTS0097562
• wikiData: Q75065720