(3s,5r,6s)-3,5-Dimethyl-6-(methylethyl)-3,4,5,6-tetrahydropyran-2-one

Details

• Internal ID: 5904f9e6-a2df-45d1-a0fc-9ce603669399
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: (3S,5R,6S)-3,5-dimethyl-6-propan-2-yloxan-2-one
• SMILES (Canonical): CC1CC(C(=O)OC1C(C)C)C
• SMILES (Isomeric): C[C@@H]1C[C@@H](C(=O)O[C@H]1C(C)C)C
• InChI: InChI=1S/C10H18O2/c1-6(2)9-7(3)5-8(4)10(11)12-9/h6-9H,5H2,1-4H3/t7-,8+,9+/m1/s1
• InChI Key: HTAYHYIXWTXAKV-VGMNWLOBSA-N
• Popularity: 3 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: 2.90
• Atomic LogP (AlogP): 2.23
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9864	98.64%
Caco-2	+	0.6254	62.54%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6907	69.07%
OATP2B1 inhibitior	-	0.8374	83.74%
OATP1B1 inhibitior	+	0.9718	97.18%
OATP1B3 inhibitior	+	0.9723	97.23%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9121	91.21%
P-glycoprotein inhibitior	-	0.9426	94.26%
P-glycoprotein substrate	-	0.9285	92.85%
CYP3A4 substrate	-	0.5739	57.39%
CYP2C9 substrate	+	0.6168	61.68%
CYP2D6 substrate	-	0.8637	86.37%
CYP3A4 inhibition	-	0.9744	97.44%
CYP2C9 inhibition	-	0.8690	86.90%
CYP2C19 inhibition	-	0.8896	88.96%
CYP2D6 inhibition	-	0.9515	95.15%
CYP1A2 inhibition	-	0.7164	71.64%
CYP2C8 inhibition	-	0.9931	99.31%
CYP inhibitory promiscuity	-	0.9505	95.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7830	78.30%
Carcinogenicity (trinary)	Non-required	0.5866	58.66%
Eye corrosion	+	0.5277	52.77%
Eye irritation	+	0.8648	86.48%
Skin irritation	+	0.6156	61.56%
Skin corrosion	-	0.8953	89.53%
Ames mutagenesis	-	0.8054	80.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7458	74.58%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	+	0.4847	48.47%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.7556	75.56%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.5787	57.87%
Acute Oral Toxicity (c)	III	0.6193	61.93%
Estrogen receptor binding	-	0.7895	78.95%
Androgen receptor binding	-	0.6571	65.71%
Thyroid receptor binding	-	0.8182	81.82%
Glucocorticoid receptor binding	-	0.8723	87.23%
Aromatase binding	-	0.8420	84.20%
PPAR gamma	-	0.8593	85.93%
Honey bee toxicity	-	0.7598	75.98%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.6527	65.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.30%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.13%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.02%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.91%	95.56%
CHEMBL2581	P07339	Cathepsin D	83.29%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.94%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.87%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10012333
• LOTUS: LTS0134785
• wikiData: Q105033347