7-(2,4-Dihydroxypentyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one

Details

• Internal ID: 3c321534-7132-4a23-a4f8-dcd080b4d9b9
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: 7-(2,4-dihydroxypentyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
• InChI: InChI=1S/C12H20O5/c1-7(13)2-8(14)3-9-4-10-5-11(16-9)6-12(15)17-10/h7-11,13-14H,2-6H2,1H3
• InChI Key: SNUANQYZLYFQEB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₅
• Molecular Weight: 244.28 g/mol
• Exact Mass: 244.13107373 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.37
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7899	78.99%
Caco-2	-	0.6094	60.94%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5129	51.29%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.9121	91.21%
OATP1B3 inhibitior	+	0.9554	95.54%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8109	81.09%
P-glycoprotein inhibitior	-	0.9529	95.29%
P-glycoprotein substrate	-	0.7806	78.06%
CYP3A4 substrate	-	0.5150	51.50%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	-	0.8481	84.81%
CYP3A4 inhibition	-	0.5167	51.67%
CYP2C9 inhibition	-	0.8984	89.84%
CYP2C19 inhibition	-	0.9275	92.75%
CYP2D6 inhibition	-	0.9284	92.84%
CYP1A2 inhibition	-	0.8491	84.91%
CYP2C8 inhibition	-	0.9485	94.85%
CYP inhibitory promiscuity	-	0.9368	93.68%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6157	61.57%
Eye corrosion	-	0.9794	97.94%
Eye irritation	-	0.4918	49.18%
Skin irritation	-	0.6680	66.80%
Skin corrosion	-	0.8892	88.92%
Ames mutagenesis	-	0.6370	63.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.7781	77.81%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.7034	70.34%
skin sensitisation	-	0.8825	88.25%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6241	62.41%
Acute Oral Toxicity (c)	III	0.5364	53.64%
Estrogen receptor binding	-	0.7957	79.57%
Androgen receptor binding	-	0.7786	77.86%
Thyroid receptor binding	-	0.5524	55.24%
Glucocorticoid receptor binding	-	0.5479	54.79%
Aromatase binding	-	0.4882	48.82%
PPAR gamma	-	0.5487	54.87%
Honey bee toxicity	-	0.9000	90.00%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.5171	51.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.99%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.97%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.21%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.36%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	87.74%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.68%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.02%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.49%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	86.24%	97.79%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.21%	90.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.65%	96.47%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.73%	89.34%

Plants that contains it

• Cryptocarya latifolia

Cross-Links

• PubChem: 72775623
• LOTUS: LTS0038856
• wikiData: Q105256683