(4S,5R,9S)-9-acetyl-4,6,6-trimethyl-1,8-dioxaspiro[4.5]decan-2-one

Details

• Internal ID: 8c9f6448-1feb-4eae-8ac5-02ad87c0d28f
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (4S,5R,9S)-9-acetyl-4,6,6-trimethyl-1,8-dioxaspiro[4.5]decan-2-one
• SMILES (Canonical): CC1CC(=O)OC12CC(OCC2(C)C)C(=O)C
• SMILES (Isomeric): C[C@H]1CC(=O)O[C@]12C[C@H](OCC2(C)C)C(=O)C
• InChI: InChI=1S/C13H20O4/c1-8-5-11(15)17-13(8)6-10(9(2)14)16-7-12(13,3)4/h8,10H,5-7H2,1-4H3/t8-,10-,13+/m0/s1
• InChI Key: AFRKXLZOPFYDER-GMOODISLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₄
• Molecular Weight: 240.29 g/mol
• Exact Mass: 240.13615911 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.71
• H-Bond Acceptor: 4
• 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	+	0.9540	95.40%
Caco-2	+	0.6654	66.54%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7389	73.89%
OATP2B1 inhibitior	-	0.8477	84.77%
OATP1B1 inhibitior	+	0.8781	87.81%
OATP1B3 inhibitior	+	0.9413	94.13%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7948	79.48%
P-glycoprotein inhibitior	-	0.9110	91.10%
P-glycoprotein substrate	-	0.7615	76.15%
CYP3A4 substrate	+	0.5977	59.77%
CYP2C9 substrate	-	0.7919	79.19%
CYP2D6 substrate	-	0.8599	85.99%
CYP3A4 inhibition	-	0.9191	91.91%
CYP2C9 inhibition	-	0.8986	89.86%
CYP2C19 inhibition	-	0.8782	87.82%
CYP2D6 inhibition	-	0.9458	94.58%
CYP1A2 inhibition	-	0.9052	90.52%
CYP2C8 inhibition	-	0.9031	90.31%
CYP inhibitory promiscuity	-	0.9848	98.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6154	61.54%
Eye corrosion	-	0.9631	96.31%
Eye irritation	-	0.6254	62.54%
Skin irritation	-	0.8067	80.67%
Skin corrosion	-	0.8819	88.19%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6849	68.49%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.7042	70.42%
skin sensitisation	-	0.8196	81.96%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.7088	70.88%
Acute Oral Toxicity (c)	III	0.6708	67.08%
Estrogen receptor binding	+	0.5288	52.88%
Androgen receptor binding	-	0.4833	48.33%
Thyroid receptor binding	-	0.7906	79.06%
Glucocorticoid receptor binding	-	0.7959	79.59%
Aromatase binding	-	0.6836	68.36%
PPAR gamma	-	0.6891	68.91%
Honey bee toxicity	-	0.8123	81.23%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9144	91.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.90%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.47%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.82%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.60%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.54%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.95%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.79%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.69%	95.56%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.00%	89.05%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.96%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.35%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	80.79%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.27%	100.00%

Plants that contains it

• Ficus microcarpa

Cross-Links

• PubChem: 100987513
• LOTUS: LTS0002448
• wikiData: Q104911435