gamma-Octalactone

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	3b7a0d9a-1e82-4cab-b82e-d25314bc337d
Taxonomy	Organoheterocyclic compounds > Lactones > Gamma butyrolactones
IUPAC Name	5-butyloxolan-2-one
SMILES (Canonical)	CCCCC1CCC(=O)O1
SMILES (Isomeric)	CCCCC1CCC(=O)O1
InChI	InChI=1S/C8H14O2/c1-2-3-4-7-5-6-8(9)10-7/h7H,2-6H2,1H3
InChI Key	IPBFYZQJXZJBFQ-UHFFFAOYSA-N
Popularity	114 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₈H₁₄O₂
Molecular Weight	142.20 g/mol
Exact Mass	142.099379685 g/mol
Topological Polar Surface Area (TPSA)	26.30 Å²
XlogP	1.60
Atomic LogP (AlogP)	1.88
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	3

Synonyms

Top

104-50-7

gamma-Octanoic lactone

5-Butyldihydrofuran-2(3H)-one

4-Octanolide

5-butyloxolan-2-one

2(3H)-Furanone, 5-butyldihydro-

Octan-4-olide

4-Hydroxyoctanoic acid lactone

Octanolide-1,4

8-Oxo-5-octanolide

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8055	80.55%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Plasma membrane	0.5012	50.12%
OATP2B1 inhibitior	-	0.8425	84.25%
OATP1B1 inhibitior	+	0.9222	92.22%
OATP1B3 inhibitior	+	0.9493	94.93%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9449	94.49%
P-glycoprotein inhibitior	-	0.9849	98.49%
P-glycoprotein substrate	-	0.9381	93.81%
CYP3A4 substrate	-	0.6309	63.09%
CYP2C9 substrate	-	0.7912	79.12%
CYP2D6 substrate	-	0.8634	86.34%
CYP3A4 inhibition	-	0.9363	93.63%
CYP2C9 inhibition	-	0.8382	83.82%
CYP2C19 inhibition	-	0.6159	61.59%
CYP2D6 inhibition	-	0.9434	94.34%
CYP1A2 inhibition	-	0.6366	63.66%
CYP2C8 inhibition	-	0.9395	93.95%
CYP inhibitory promiscuity	-	0.9058	90.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6541	65.41%
Eye corrosion	+	0.7454	74.54%
Eye irritation	+	0.9690	96.90%
Skin irritation	+	0.7308	73.08%
Skin corrosion	-	0.8572	85.72%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7002	70.02%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.5906	59.06%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.7986	79.86%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.5385	53.85%
Acute Oral Toxicity (c)	III	0.8612	86.12%
Estrogen receptor binding	-	0.9455	94.55%
Androgen receptor binding	-	0.8742	87.42%
Thyroid receptor binding	-	0.8629	86.29%
Glucocorticoid receptor binding	-	0.9011	90.11%
Aromatase binding	-	0.8515	85.15%
PPAR gamma	-	0.8457	84.57%
Honey bee toxicity	-	0.9897	98.97%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5448	54.48%
Fish aquatic toxicity	+	0.8247	82.47%

Targets

Top

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.76%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.75%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.33%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.69%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.96%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	82.90%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.84%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.42%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.30%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.07%	100.00%

Plants that contains it

Top

Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.