(6S,10S)-6-hydroxy-10-propyloxecan-2-one

Details

• Internal ID: 86d9ffb7-cce1-4cc4-8dfe-2acbbd609706
• Taxonomy: Organoheterocyclic compounds > Lactones
• IUPAC Name: (6S,10S)-6-hydroxy-10-propyloxecan-2-one
• SMILES (Canonical): CCCC1CCCC(CCCC(=O)O1)O
• SMILES (Isomeric): CCC[C@H]1CCC[C@@H](CCCC(=O)O1)O
• InChI: InChI=1S/C12H22O3/c1-2-5-11-8-3-6-10(13)7-4-9-12(14)15-11/h10-11,13H,2-9H2,1H3/t10-,11-/m0/s1
• InChI Key: PPXGPMYYKWZILB-QWRGUYRKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₃
• Molecular Weight: 214.30 g/mol
• Exact Mass: 214.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.41
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9898	98.98%
Caco-2	+	0.7887	78.87%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6012	60.12%
OATP2B1 inhibitior	-	0.8433	84.33%
OATP1B1 inhibitior	+	0.8596	85.96%
OATP1B3 inhibitior	+	0.9403	94.03%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9033	90.33%
P-glycoprotein inhibitior	-	0.9544	95.44%
P-glycoprotein substrate	-	0.9201	92.01%
CYP3A4 substrate	-	0.5633	56.33%
CYP2C9 substrate	-	0.7939	79.39%
CYP2D6 substrate	-	0.8410	84.10%
CYP3A4 inhibition	-	0.8486	84.86%
CYP2C9 inhibition	-	0.8974	89.74%
CYP2C19 inhibition	-	0.8149	81.49%
CYP2D6 inhibition	-	0.9573	95.73%
CYP1A2 inhibition	-	0.7619	76.19%
CYP2C8 inhibition	-	0.9680	96.80%
CYP inhibitory promiscuity	-	0.9635	96.35%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6306	63.06%
Eye corrosion	-	0.8482	84.82%
Eye irritation	+	0.9147	91.47%
Skin irritation	-	0.5138	51.38%
Skin corrosion	-	0.6410	64.10%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6198	61.98%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5198	51.98%
skin sensitisation	-	0.6139	61.39%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.5269	52.69%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.5709	57.09%
Acute Oral Toxicity (c)	III	0.7286	72.86%
Estrogen receptor binding	-	0.8367	83.67%
Androgen receptor binding	-	0.9297	92.97%
Thyroid receptor binding	-	0.6645	66.45%
Glucocorticoid receptor binding	-	0.6363	63.63%
Aromatase binding	-	0.8724	87.24%
PPAR gamma	-	0.8862	88.62%
Honey bee toxicity	-	0.9715	97.15%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6332	63.32%
Fish aquatic toxicity	+	0.6723	67.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.30%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.20%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.14%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.51%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.87%	97.25%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.68%	92.62%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.31%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.94%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.44%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.13%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57341571
• LOTUS: LTS0016787
• wikiData: Q105213082