Oxacyclotetradecan-2-one

Details

• Internal ID: c00a9ffc-7b58-4471-8124-0552a73594a0
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: oxacyclotetradecan-2-one
• InChI: InChI=1S/C13H24O2/c14-13-11-9-7-5-3-1-2-4-6-8-10-12-15-13/h1-12H2
• InChI Key: IUDIJIVSWGWJNV-UHFFFAOYSA-N
• Popularity: 24 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₄O₂
• Molecular Weight: 212.33 g/mol
• Exact Mass: 212.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 3.83
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• cyclotridecanolide
• tridecanolactone
• UNII-Y9JR19NHXS
• Y9JR19NHXS
• DTXSID9061916
• RefChem:168771
• DTXCID2035510
• Tridecanoic acid, 13-hydroxy-, laquo muraquo-lactone
• IUDIJIVSWGWJNV-UHFFFAOYSA-N
• 1725-04-8
• 1-OXACYCLOTETRADECAN-2-ONE
• Tridecanolide
• 13-tridecanolide
• 1,13-Tridecanolide
• tridecano-13-lactone
• Tridecanoic acid, 13-hydroxy-, .mu.-lactone
• SCHEMBL546665
• orb2942994
• CHEBI:195942
• STL560822
• AKOS000623113
• Q27294407
• Tridecanoic acid, 13-hydroxy-, laquo Muraquo -lactone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.7427	74.27%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Mitochondria	0.5641	56.41%
OATP2B1 inhibitior	-	0.8469	84.69%
OATP1B1 inhibitior	+	0.9707	97.07%
OATP1B3 inhibitior	+	0.9628	96.28%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7587	75.87%
P-glycoprotein inhibitior	-	0.9579	95.79%
P-glycoprotein substrate	-	0.9932	99.32%
CYP3A4 substrate	-	0.7088	70.88%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8330	83.30%
CYP3A4 inhibition	-	0.9781	97.81%
CYP2C9 inhibition	-	0.8458	84.58%
CYP2C19 inhibition	-	0.8340	83.40%
CYP2D6 inhibition	-	0.9610	96.10%
CYP1A2 inhibition	-	0.7681	76.81%
CYP2C8 inhibition	-	0.9947	99.47%
CYP inhibitory promiscuity	-	0.9776	97.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6601	66.01%
Eye corrosion	+	0.9694	96.94%
Eye irritation	+	0.9875	98.75%
Skin irritation	-	0.6700	67.00%
Skin corrosion	-	0.9303	93.03%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4304	43.04%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.8780	87.80%
Respiratory toxicity	-	0.9556	95.56%
Reproductive toxicity	-	0.9111	91.11%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	+	0.5217	52.17%
Acute Oral Toxicity (c)	III	0.8103	81.03%
Estrogen receptor binding	-	0.8710	87.10%
Androgen receptor binding	-	0.9127	91.27%
Thyroid receptor binding	-	0.8064	80.64%
Glucocorticoid receptor binding	-	0.8160	81.60%
Aromatase binding	-	0.7442	74.42%
PPAR gamma	-	0.7357	73.57%
Honey bee toxicity	-	0.9241	92.41%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.6169	61.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.10%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.18%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.80%	96.77%

Plants that contains it

• Angelica archangelica

Cross-Links

• PubChem: 15596
• LOTUS: LTS0265571
• wikiData: Q27294407