7'-Hydroxyisoseiridin

Details

• Internal ID: 040313d1-14a4-4139-8de1-bd952f9901e4
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one
• InChI: InChI=1S/C12H20O4/c1-3-9(13)5-4-6-11(14)10-7-16-12(15)8(10)2/h9,11,13-14H,3-7H2,1-2H3
• InChI Key: XPQMGCGACCIMHQ-UHFFFAOYSA-N
• Popularity: 2 references 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: 0.60
• Atomic LogP (AlogP): 1.16
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• RefChem:105411
• 3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one
• CHEBI:199216
• 3-(1,5-dihydroxyheptyl)-4-methyl-2H-uran-5-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9790	97.90%
Caco-2	+	0.7083	70.83%
Blood Brain Barrier	+	0.5534	55.34%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7927	79.27%
OATP2B1 inhibitior	-	0.8467	84.67%
OATP1B1 inhibitior	+	0.9432	94.32%
OATP1B3 inhibitior	+	0.9688	96.88%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5363	53.63%
BSEP inhibitior	-	0.7936	79.36%
P-glycoprotein inhibitior	-	0.9551	95.51%
P-glycoprotein substrate	-	0.8811	88.11%
CYP3A4 substrate	-	0.5711	57.11%
CYP2C9 substrate	-	0.6048	60.48%
CYP2D6 substrate	-	0.8700	87.00%
CYP3A4 inhibition	-	0.6668	66.68%
CYP2C9 inhibition	-	0.9104	91.04%
CYP2C19 inhibition	-	0.7710	77.10%
CYP2D6 inhibition	-	0.8963	89.63%
CYP1A2 inhibition	-	0.7977	79.77%
CYP2C8 inhibition	-	0.9741	97.41%
CYP inhibitory promiscuity	-	0.8476	84.76%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6957	69.57%
Eye corrosion	-	0.9860	98.60%
Eye irritation	+	0.6634	66.34%
Skin irritation	-	0.6213	62.13%
Skin corrosion	-	0.9445	94.45%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6170	61.70%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5553	55.53%
skin sensitisation	-	0.8835	88.35%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.5944	59.44%
Acute Oral Toxicity (c)	III	0.5392	53.92%
Estrogen receptor binding	-	0.6405	64.05%
Androgen receptor binding	-	0.6551	65.51%
Thyroid receptor binding	-	0.6396	63.96%
Glucocorticoid receptor binding	-	0.5295	52.95%
Aromatase binding	-	0.8014	80.14%
PPAR gamma	+	0.5848	58.48%
Honey bee toxicity	-	0.9769	97.69%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9504	95.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.77%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.19%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.29%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.82%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.46%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	88.44%	89.63%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.77%	96.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.49%	98.75%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.52%	85.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.53%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.24%	85.14%
CHEMBL4581	P52732	Kinesin-like protein 1	80.12%	93.18%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11775944
• LOTUS: LTS0106755
• wikiData: Q75064870