(6S)-6-docosyloxan-2-one

Details

• Internal ID: c4309271-5c87-4edf-9732-99ebb635c0c1
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: (6S)-6-docosyloxan-2-one
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCCCCC1CCCC(=O)O1
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCCCC[C@H]1CCCC(=O)O1
• InChI: InChI=1S/C27H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26-24-22-25-27(28)29-26/h26H,2-25H2,1H3/t26-/m0/s1
• InChI Key: RONCAXWVTXWPAM-SANMLTNESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₅₂O₂
• Molecular Weight: 408.70 g/mol
• Exact Mass: 408.396730897 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 11.70
• Atomic LogP (AlogP): 9.29
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 21

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	-	0.7018	70.18%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Plasma membrane	0.5296	52.96%
OATP2B1 inhibitior	-	0.8526	85.26%
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	+	0.5924	59.24%
P-glycoprotein inhibitior	-	0.7052	70.52%
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	+	0.8917	89.17%
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	-	0.5666	56.66%
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	-	0.7121	71.21%
Androgen receptor binding	-	0.8619	86.19%
Thyroid receptor binding	-	0.5087	50.87%
Glucocorticoid receptor binding	-	0.5641	56.41%
Aromatase binding	-	0.7736	77.36%
PPAR gamma	-	0.5643	56.43%
Honey bee toxicity	-	0.9883	98.83%
Biodegradation	-	0.5000	50.00%
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

• Cerinthe minor

Cross-Links

• PubChem: 162892395
• LOTUS: LTS0046778
• wikiData: Q105242339