Gamma-Decalactone

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	44344d40-324b-4d95-b8b1-2474caf8f359
Taxonomy	Organoheterocyclic compounds > Lactones > Gamma butyrolactones
IUPAC Name	5-hexyloxolan-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3
InChI Key	IFYYFLINQYPWGJ-UHFFFAOYSA-N
Popularity	430 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₁₀H₁₈O₂
Molecular Weight	170.25 g/mol
Exact Mass	170.130679813 g/mol
Topological Polar Surface Area (TPSA)	26.30 Å²
XlogP	2.70
Atomic LogP (AlogP)	2.66
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	5

Synonyms

Top

706-14-9

gamma-Decanolactone

Decan-4-olide

5-hexyloxolan-2-one

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

2-Decalactone

5-Hexyldihydro-2(3H)-furanone

4-Hexyl-4-butanolide

gamma-N-Decalactone

5-Hexyltetrahydro-2-furanone

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	+	0.9971	99.71%
Caco-2	+	0.8269	82.69%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Plasma membrane	0.4605	46.05%
OATP2B1 inhibitior	-	0.8431	84.31%
OATP1B1 inhibitior	+	0.9280	92.80%
OATP1B3 inhibitior	+	0.9426	94.26%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8899	88.99%
P-glycoprotein inhibitior	-	0.9735	97.35%
P-glycoprotein substrate	-	0.9127	91.27%
CYP3A4 substrate	-	0.5958	59.58%
CYP2C9 substrate	-	0.7912	79.12%
CYP2D6 substrate	-	0.8634	86.34%
CYP3A4 inhibition	-	0.9096	90.96%
CYP2C9 inhibition	-	0.8493	84.93%
CYP2C19 inhibition	-	0.6249	62.49%
CYP2D6 inhibition	-	0.9364	93.64%
CYP1A2 inhibition	-	0.6255	62.55%
CYP2C8 inhibition	-	0.9182	91.82%
CYP inhibitory promiscuity	-	0.9030	90.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6560	65.60%
Eye corrosion	+	0.6594	65.94%
Eye irritation	+	0.9611	96.11%
Skin irritation	+	0.8099	80.99%
Skin corrosion	-	0.8543	85.43%
Ames mutagenesis	-	0.9152	91.52%
Human Ether-a-go-go-Related Gene inhibition	-	0.6408	64.08%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5701	57.01%
skin sensitisation	-	0.5935	59.35%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.8542	85.42%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.5224	52.24%
Acute Oral Toxicity (c)	III	0.6100	61.00%
Estrogen receptor binding	-	0.8560	85.60%
Androgen receptor binding	-	0.8511	85.11%
Thyroid receptor binding	-	0.8620	86.20%
Glucocorticoid receptor binding	-	0.7931	79.31%
Aromatase binding	-	0.8286	82.86%
PPAR gamma	-	0.6706	67.06%
Honey bee toxicity	-	0.9885	98.85%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7904	79.04%
Fish aquatic toxicity	+	0.8534	85.34%

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	94.02%	98.95%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	91.53%	90.24%
CHEMBL230	P35354	Cyclooxygenase-2	90.16%	89.63%
CHEMBL2996	Q05655	Protein kinase C delta	89.55%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.88%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.33%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.72%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.47%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.27%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.15%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.54%	92.50%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.52%	91.81%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.03%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.82%	99.23%
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.

Achillea ageratum

Akebia quinata

Akebia trifoliata

Ammodaucus leucotrichus

Crataegus pinnatifida

Daphne odora

Daucus carota