delta-Dodecalactone

Details

• Internal ID: 9fefdeae-3ae0-4ca7-9800-a20cfd095065
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: 6-heptyloxan-2-one
• SMILES (Canonical): CCCCCCCC1CCCC(=O)O1
• SMILES (Isomeric): CCCCCCCC1CCCC(=O)O1
• InChI: InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3
• InChI Key: QRPLZGZHJABGRS-UHFFFAOYSA-N
• Popularity: 79 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₂
• Molecular Weight: 198.30 g/mol
• Exact Mass: 198.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.44
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• 713-95-1
• 6-Heptyltetrahydro-2H-pyran-2-one
• 5-Dodecanolide
• delta-Dodecanolactone
• Dodecan-5-olide
• 6-heptyloxan-2-one
• 2H-Pyran-2-one, 6-heptyltetrahydro-
• 5-Dodecalactone
• Dodecanolide-1,5
• 5-Hydroxydodecanoic acid lactone
• xi-5-Dodecanolide
• n-Heptyl-delta-valerolactone
• .delta.-Dodecalactone
• delta-Dodecalactone (natural)
• FEMA No. 2401
• delta-Heptyl-delta-valerolactone
• HSDB 292
• Dodecanoic acid, 5-hydroxy-, delta-lactone
• EINECS 211-932-4
• (+/-)-5-Dodecanolide
• UNII-33DIC582TL
• AI3-36030
• 33DIC582TL
• 6-Heptyl-tetrahydropyran-2-one
• .delta.-Heptyl-.delta.-valerolactone
• MFCD00006651
• (+/-)-delta-Heptyl-delta-valerolactone
• Dodecanoic acid, 5-hydroxy-, .delta.-lactone
• EC 211-932-4
• d-Dodecalactone
• delta-Laurolactone
• Delta Dodecalactone
• DELTALACTONE
• 6-heptyl-2-oxanone
• dodecan - 5 - olide
• 5-Dodecanolide, 99%
• Nat. Delta Dodecalactone
• SCHEMBL114922
• n-Heptyl-.delta.-valerolactone
• .DELTA.-DODECANE LACTONE
• CHEMBL4636895
• DTXSID9047596
• 6-heptyl-tetrahydro-pyran-2-one
• QRPLZGZHJABGRS-UHFFFAOYSA-
• DELTA-DODECALACTONE [FCC]
• CHEBI:171817
• QRPLZGZHJABGRS-UHFFFAOYSA-N
• DELTA-DODECALACTONE [HSDB]
• delta-Dodecalactone, >=97%, FG
• .DELTA.-DODECALACTONE [MI]
• (R,S)-.DELTA.-DODECALACTONE
• BBL027600
• LMFA07040040
• STL373783
• .DELTA.-DODECALACTONE [FHFI]
• 2h-piran-2-ona, 6-heptiltetrahidro-
• 2H-Pyran-2-one, tetrahydro-6-heptyl
• AKOS015915485
• (+/-)-.DELTA.-DODECALACTONE
• CS-W010531
• LS-2705
• SB47814
• delta-Dodecalactone, analytical standard
• DS-11405
• SY015678
• 5-Hydroxydodecanoic acid, .delta.-lactone
• 6-(Hept-1-yl)tetrahydro-2H-pyran-2-one
• (+/-)-6-Heptyltetrahydro-2H-pyran-2-one
• AI 3-36030
• D1414
• FT-0624502
• D70226
• A837171
• W-109596
• delta-Dodecalactone;6-Heptyltetrahydro-2H-pyran-2-one
• Q27256257
• InChI=1/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.8152	81.52%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Plasma membrane	0.5296	52.96%
OATP2B1 inhibitior	-	0.8450	84.50%
OATP1B1 inhibitior	+	0.9008	90.08%
OATP1B3 inhibitior	+	0.9502	95.02%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7405	74.05%
P-glycoprotein inhibitior	-	0.9599	95.99%
P-glycoprotein substrate	-	0.8840	88.40%
CYP3A4 substrate	-	0.5661	56.61%
CYP2C9 substrate	-	0.7912	79.12%
CYP2D6 substrate	-	0.8634	86.34%
CYP3A4 inhibition	-	0.9112	91.12%
CYP2C9 inhibition	-	0.8894	88.94%
CYP2C19 inhibition	-	0.6915	69.15%
CYP2D6 inhibition	-	0.9335	93.35%
CYP1A2 inhibition	-	0.6328	63.28%
CYP2C8 inhibition	-	0.9247	92.47%
CYP inhibitory promiscuity	-	0.9348	93.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6402	64.02%
Eye corrosion	+	0.6386	63.86%
Eye irritation	+	0.9697	96.97%
Skin irritation	+	0.6838	68.38%
Skin corrosion	-	0.8554	85.54%
Ames mutagenesis	-	0.8715	87.15%
Human Ether-a-go-go-Related Gene inhibition	-	0.4645	46.45%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5557	55.57%
skin sensitisation	-	0.5968	59.68%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.8365	83.65%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.5101	51.01%
Acute Oral Toxicity (c)	III	0.8691	86.91%
Estrogen receptor binding	-	0.9001	90.01%
Androgen receptor binding	-	0.8854	88.54%
Thyroid receptor binding	-	0.8372	83.72%
Glucocorticoid receptor binding	-	0.6904	69.04%
Aromatase binding	-	0.8571	85.71%
PPAR gamma	-	0.5922	59.22%
Honey bee toxicity	-	0.9883	98.83%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7469	74.69%
Fish aquatic toxicity	+	0.7910	79.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.43%	98.95%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	90.89%	90.24%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.80%	97.25%
CHEMBL230	P35354	Cyclooxygenase-2	90.31%	89.63%
CHEMBL2996	Q05655	Protein kinase C delta	88.56%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.02%	97.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.80%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.43%	90.08%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.30%	91.81%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.18%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	85.53%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.49%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.57%	96.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.30%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.23%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.07%	100.00%

Plants that contains it

• Artemisia argyi
• Artemisia montana
• Artemisia princeps
• Nerium oleander

Cross-Links

• PubChem: 12844
• NPASS: NPC157555