delta-Decalactone

Details

• Internal ID: 1a811fff-989d-4de7-b523-e70cf3a90c56
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: 6-pentyloxan-2-one
• SMILES (Canonical): CCCCCC1CCCC(=O)O1
• SMILES (Isomeric): CCCCCC1CCCC(=O)O1
• InChI: InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3
• InChI Key: GHBSPIPJMLAMEP-UHFFFAOYSA-N
• Popularity: 190 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₂
• Molecular Weight: 170.25 g/mol
• Exact Mass: 170.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.66
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 705-86-2
• 6-Pentyltetrahydro-2H-pyran-2-one
• 5-Decanolide
• 2H-Pyran-2-one, tetrahydro-6-pentyl-
• 6-pentyloxan-2-one
• Decan-5-olide
• delta-Decanolactone
• Decanolide-1,5
• 5-Decalactone
• Amyl-delta-valerolactone
• 5-Pentyl-5-pentanolide
• 5-Hydroxydecanoic acid delta-lactone
• FEMA No. 2361
• delta-Pentyl-delta-valerolactone
• (+/-)-5-Decanolide
• Tetrahydro-6-pentyl-2H-pyran-2-one
• .delta.-Decalactone
• 5-Amyl-5-hydroxypentanoic acid lactone
• AI3-36028
• .delta.-Amylvalerolactone
• MFCD00006649
• (R)-(+)-delta-Decanolactone
• CNA0S5T234
• Tetrahydro-6-pentylpyran-2-one
• DTXSID0044496
• CHEBI:87327
• (S)-(-)-DELTA-DECANOLACTONE
• Decanoic acid, 5-hydroxy-, .delta.-lactone
• delta-Decalactone (natural)
• d-decalactone
• EINECS 211-889-1
• BRN 0117520
• UNII-CNA0S5T234
• .delta.-Decanolide
• delta-Caprinolactone
• 6-pentylvalerolactone
• .delta.-Decanolactone
• delta-Amylvalerolactone
• (+/-)-delta-Pentyl-delta-valerolactone
• DECALACTONE DELTA
• .DELTA.-LACTONE
• delta - DECALACTONE
• (+/-)-6-Pentyltetrahydro-2H-pyran-2-one
• 5-Hydroxydecanoic lactone
• .DELTA.-LACTONE-
• Amyl-.delta.-valerolactone
• 5-Decanolide, >=98%
• EC 211-889-1
• (R)-(+)delta-Decalactone
• laquo deltaRaquo -decanolide
• laquo deltaRaquo -decalactone
• 5-17-09-00090 (Beilstein Handbook Reference)
• SCHEMBL114875
• 5-Hydroxydecanoic acid lactone
• laquo deltaRaquo -decanolactone
• DELTA-DECALACTONE [FCC]
• CHEMBL3182189
• DELTA-DECALACTONE [INCI]
• DTXCID8024496
• 6-pentyl-tetrahydro-pyran-2-one
• FEMA 2361
• (RS)-.DELTA.-DECALACTONE
• .DELTA.-DECALACTONE [MI]
• laquo deltaRaquo -amylvalerolactone
• .DELTA.-DECALACTONE [FHFI]
• Amyl-laquo deltaRaquo -valerolactone
• LT laquo deltaRaquo GT -decalactone
• Tox21_301878
• AC2158
• BBL027599
• LMFA07040028
• STL373782
• (+/-)-.DELTA.-DECALACTONE
• delta-Decalactone, analytical standard
• 6-Pentyltetrahydro-2H-pyran-2-one #
• AKOS015914990
• 5-Hydroxydecanoic acid .delta.-lactone
• CS-W017695
• DS-3354
• HY-W016979
• delta-Decalactone, >=98%, FCC, FG
• NCGC00255981-01
• CAS-705-86-2
• SY015319
• D1416
• FT-0624501
• 5-Decanolide (laquo deltaRaquo -decalactone)
• CAPRIC ACID, .DELTA.-HYDROXY-, LACTONE
• delta-Decalactone, natural, >=98%, FCC, FG
• EN300-203358
• FEMA NO. 4611, .DELTA.-DECALACTONE-
• 5-Hydroxydecanoic acid laquo deltaRaquo -lactone
• W-104548
• Decanoic acid, 5-hydroxy-, laquo deltaRaquo -lactone
• Q27159530
• delta-Decanolactone, (+/-)-delta-Pentyl-delta-valerolactone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.7868	78.68%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Plasma membrane	0.5296	52.96%
OATP2B1 inhibitior	-	0.8452	84.52%
OATP1B1 inhibitior	+	0.8881	88.81%
OATP1B3 inhibitior	+	0.9502	95.02%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9202	92.02%
P-glycoprotein inhibitior	-	0.9783	97.83%
P-glycoprotein substrate	-	0.8944	89.44%
CYP3A4 substrate	-	0.5816	58.16%
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	-	0.9395	93.95%
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	+	0.9788	97.88%
Skin irritation	+	0.6838	68.38%
Skin corrosion	-	0.8554	85.54%
Ames mutagenesis	-	0.8678	86.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.6892	68.92%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5606	56.06%
skin sensitisation	-	0.5968	59.68%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.8365	83.65%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.5083	50.83%
Acute Oral Toxicity (c)	III	0.8691	86.91%
Estrogen receptor binding	-	0.8974	89.74%
Androgen receptor binding	-	0.8941	89.41%
Thyroid receptor binding	-	0.8716	87.16%
Glucocorticoid receptor binding	-	0.8189	81.89%
Aromatase binding	-	0.8840	88.40%
PPAR gamma	-	0.7243	72.43%
Honey bee toxicity	-	0.9885	98.85%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5982	59.82%
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	96.40%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.25%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.02%	97.09%
CHEMBL230	P35354	Cyclooxygenase-2	87.48%	89.63%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	87.18%	90.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.39%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	85.05%	97.79%
CHEMBL5255	O00206	Toll-like receptor 4	84.29%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.23%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.18%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.37%	96.09%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.13%	91.81%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.60%	90.08%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.07%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.04%	95.50%

Plants that contains it

• Lavandula angustifolia subsp. angustifolia
• Mangifera indica

Cross-Links

• PubChem: 12810
• LOTUS: LTS0123526
• wikiData: Q27159530