(4-Acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl) acetate

Details

• Internal ID: 48c3162c-64ec-4e6e-864e-b8c6e0a7b7b2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: (4-acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl) acetate
• SMILES (Canonical): CC#CC#CC=C1C(C(C2(O1)CCCCO2)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC#CC#CC=C1C(C(C2(O1)CCCCO2)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C18H20O6/c1-4-5-6-7-10-15-16(22-13(2)19)17(23-14(3)20)18(24-15)11-8-9-12-21-18/h10,16-17H,8-9,11-12H2,1-3H3
• InChI Key: ZUVKMJVHYBUAHI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₆
• Molecular Weight: 332.30 g/mol
• Exact Mass: 332.12598835 g/mol
• Topological Polar Surface Area (TPSA): 71.10 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.69
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8987	89.87%
Caco-2	+	0.5119	51.19%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8705	87.05%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.9048	90.48%
OATP1B3 inhibitior	+	0.9386	93.86%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.6188	61.88%
P-glycoprotein inhibitior	-	0.6790	67.90%
P-glycoprotein substrate	-	0.7920	79.20%
CYP3A4 substrate	+	0.6026	60.26%
CYP2C9 substrate	-	0.6035	60.35%
CYP2D6 substrate	-	0.8756	87.56%
CYP3A4 inhibition	-	0.8223	82.23%
CYP2C9 inhibition	-	0.9476	94.76%
CYP2C19 inhibition	-	0.9053	90.53%
CYP2D6 inhibition	-	0.9348	93.48%
CYP1A2 inhibition	-	0.7787	77.87%
CYP2C8 inhibition	-	0.6585	65.85%
CYP inhibitory promiscuity	-	0.8700	87.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6187	61.87%
Eye corrosion	-	0.9478	94.78%
Eye irritation	-	0.8848	88.48%
Skin irritation	-	0.7581	75.81%
Skin corrosion	-	0.9391	93.91%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5691	56.91%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5345	53.45%
skin sensitisation	-	0.8636	86.36%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.6760	67.60%
Acute Oral Toxicity (c)	III	0.5076	50.76%
Estrogen receptor binding	+	0.7499	74.99%
Androgen receptor binding	+	0.5960	59.60%
Thyroid receptor binding	-	0.5380	53.80%
Glucocorticoid receptor binding	+	0.6689	66.89%
Aromatase binding	+	0.5255	52.55%
PPAR gamma	+	0.5484	54.84%
Honey bee toxicity	-	0.7438	74.38%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6455	64.55%
Fish aquatic toxicity	+	0.9143	91.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.07%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.54%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.04%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.18%	85.14%
CHEMBL2581	P07339	Cathepsin D	86.28%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	85.74%	91.19%
CHEMBL5028	O14672	ADAM10	84.62%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.51%	97.25%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.17%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.61%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.38%	95.56%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.94%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.40%	92.62%

Plants that contains it

• Chrysanthemum lavandulifolium

Cross-Links

• PubChem: 318602
• LOTUS: LTS0273311
• wikiData: Q105384141