6-Hydroxy-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-10-one

Details

• Internal ID: 7b090319-3d81-4c0f-a3f0-8ffa2330038e
• Taxonomy: Organoheterocyclic compounds > Oxocins
• IUPAC Name: 6-hydroxy-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-10-one
• SMILES (Canonical): CCCCCC1CC=CC(CCCC(=O)O1)O
• SMILES (Isomeric): CCCCCC1CC=CC(CCCC(=O)O1)O
• InChI: InChI=1S/C14H24O3/c1-2-3-4-9-13-10-5-7-12(15)8-6-11-14(16)17-13/h5,7,12-13,15H,2-4,6,8-11H2,1H3
• InChI Key: UYQOFPNMJKJWGM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₄O₃
• Molecular Weight: 240.34 g/mol
• Exact Mass: 240.17254462 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.97
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	+	0.6968	69.68%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Plasma membrane	0.4592	45.92%
OATP2B1 inhibitior	-	0.8522	85.22%
OATP1B1 inhibitior	+	0.8501	85.01%
OATP1B3 inhibitior	+	0.9237	92.37%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7616	76.16%
P-glycoprotein inhibitior	-	0.9538	95.38%
P-glycoprotein substrate	-	0.7799	77.99%
CYP3A4 substrate	+	0.5239	52.39%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8541	85.41%
CYP3A4 inhibition	-	0.7169	71.69%
CYP2C9 inhibition	-	0.9122	91.22%
CYP2C19 inhibition	-	0.7437	74.37%
CYP2D6 inhibition	-	0.9509	95.09%
CYP1A2 inhibition	-	0.5785	57.85%
CYP2C8 inhibition	-	0.8883	88.83%
CYP inhibitory promiscuity	-	0.9283	92.83%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6765	67.65%
Eye corrosion	-	0.8792	87.92%
Eye irritation	+	0.7675	76.75%
Skin irritation	+	0.6435	64.35%
Skin corrosion	-	0.7566	75.66%
Ames mutagenesis	-	0.8337	83.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4495	44.95%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5271	52.71%
skin sensitisation	+	0.5172	51.72%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5332	53.32%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6524	65.24%
Acute Oral Toxicity (c)	III	0.5180	51.80%
Estrogen receptor binding	-	0.6981	69.81%
Androgen receptor binding	-	0.8840	88.40%
Thyroid receptor binding	-	0.5238	52.38%
Glucocorticoid receptor binding	+	0.5494	54.94%
Aromatase binding	-	0.8742	87.42%
PPAR gamma	-	0.6005	60.05%
Honey bee toxicity	-	0.9692	96.92%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.5927	59.27%
Fish aquatic toxicity	+	0.9229	92.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.55%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.89%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.43%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.33%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.02%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.36%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	88.27%	89.63%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.98%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	84.41%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.22%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.15%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.59%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.25%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.49%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.18%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.46%	89.00%

Plants that contains it

• Alstonia angustifolia
• Alstonia macrophylla

Cross-Links

• PubChem: 85213689
• LOTUS: LTS0188603
• wikiData: Q104888877