[(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] acetate

Details

• Internal ID: e25662ea-96e7-4434-8605-83b470031cb8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: [(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] acetate
• InChI: InChI=1S/C15H14O4/c1-3-4-5-6-7-13-8-9-15(19-13)10-14(11-17-15)18-12(2)16/h7-9,14H,10-11H2,1-2H3/b13-7-/t14-,15-/m1/s1
• InChI Key: DHCRCTPXDITURB-KWLXYHDNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₄
• Molecular Weight: 258.27 g/mol
• Exact Mass: 258.08920892 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.53
• 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	+	0.9562	95.62%
Caco-2	+	0.5702	57.02%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7077	70.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9249	92.49%
OATP1B3 inhibitior	+	0.9341	93.41%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5329	53.29%
P-glycoprotein inhibitior	-	0.9199	91.99%
P-glycoprotein substrate	-	0.8178	81.78%
CYP3A4 substrate	+	0.6291	62.91%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8729	87.29%
CYP3A4 inhibition	-	0.6901	69.01%
CYP2C9 inhibition	-	0.9073	90.73%
CYP2C19 inhibition	-	0.8641	86.41%
CYP2D6 inhibition	-	0.9307	93.07%
CYP1A2 inhibition	-	0.7376	73.76%
CYP2C8 inhibition	-	0.8395	83.95%
CYP inhibitory promiscuity	-	0.7040	70.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5249	52.49%
Eye corrosion	-	0.9001	90.01%
Eye irritation	-	0.9367	93.67%
Skin irritation	-	0.7608	76.08%
Skin corrosion	-	0.9282	92.82%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5561	55.61%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	-	0.6447	64.47%
skin sensitisation	-	0.7015	70.15%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.6707	67.07%
Acute Oral Toxicity (c)	III	0.4872	48.72%
Estrogen receptor binding	+	0.6630	66.30%
Androgen receptor binding	-	0.4896	48.96%
Thyroid receptor binding	+	0.5577	55.77%
Glucocorticoid receptor binding	+	0.6429	64.29%
Aromatase binding	+	0.6545	65.45%
PPAR gamma	+	0.5774	57.74%
Honey bee toxicity	-	0.7453	74.53%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5055	50.55%
Fish aquatic toxicity	+	0.8019	80.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.43%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.66%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.58%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.07%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.62%	100.00%
CHEMBL2581	P07339	Cathepsin D	82.85%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	82.33%	91.19%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.69%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.20%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.96%	86.33%

Plants that contains it

• Tanacetum parthenium

Cross-Links

• PubChem: 162940569
• LOTUS: LTS0062126
• wikiData: Q104979873