(2Z,5R)-2-[(E)-5-[(S)-methylsulfinyl]pent-4-en-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene

Details

• Internal ID: 93826d0e-4426-4c8d-86d2-acce0c4c7b9a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: (2Z,5R)-2-[(E)-5-[(S)-methylsulfinyl]pent-4-en-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene
• InChI: InChI=1S/C13H14O3S/c1-17(14)11-4-2-3-6-12-7-9-13(16-12)8-5-10-15-13/h4,6-7,9,11H,5,8,10H2,1H3/b11-4+,12-6-/t13-,17+/m1/s1
• InChI Key: HGPOBYCDHSNTNP-PTFVCZFPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₃S
• Molecular Weight: 250.32 g/mol
• Exact Mass: 250.06636548 g/mol
• Topological Polar Surface Area (TPSA): 54.70 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.86
• H-Bond Acceptor: 3
• 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	+	0.9761	97.61%
Caco-2	+	0.6804	68.04%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.3459	34.59%
OATP2B1 inhibitior	-	0.8638	86.38%
OATP1B1 inhibitior	+	0.9049	90.49%
OATP1B3 inhibitior	+	0.9467	94.67%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7165	71.65%
P-glycoprotein inhibitior	-	0.9559	95.59%
P-glycoprotein substrate	-	0.8280	82.80%
CYP3A4 substrate	+	0.5762	57.62%
CYP2C9 substrate	+	0.5955	59.55%
CYP2D6 substrate	-	0.8298	82.98%
CYP3A4 inhibition	-	0.8429	84.29%
CYP2C9 inhibition	-	0.7687	76.87%
CYP2C19 inhibition	-	0.6696	66.96%
CYP2D6 inhibition	-	0.8842	88.42%
CYP1A2 inhibition	-	0.6388	63.88%
CYP2C8 inhibition	-	0.7876	78.76%
CYP inhibitory promiscuity	-	0.7112	71.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6617	66.17%
Carcinogenicity (trinary)	Non-required	0.5339	53.39%
Eye corrosion	-	0.8923	89.23%
Eye irritation	-	0.8323	83.23%
Skin irritation	-	0.7019	70.19%
Skin corrosion	-	0.8688	86.88%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4233	42.33%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	-	0.5905	59.05%
skin sensitisation	-	0.7323	73.23%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.6159	61.59%
Acute Oral Toxicity (c)	III	0.4964	49.64%
Estrogen receptor binding	+	0.5868	58.68%
Androgen receptor binding	-	0.7682	76.82%
Thyroid receptor binding	+	0.6466	64.66%
Glucocorticoid receptor binding	+	0.6803	68.03%
Aromatase binding	+	0.7469	74.69%
PPAR gamma	-	0.5947	59.47%
Honey bee toxicity	-	0.7439	74.39%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	-	0.3908	39.08%

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	95.28%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.69%	95.56%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	87.57%	80.96%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.53%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.12%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.04%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	84.94%	91.49%
CHEMBL2581	P07339	Cathepsin D	84.63%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.29%	94.45%

Plants that contains it

• Glebionis coronaria

Cross-Links

• PubChem: 162965772
• LOTUS: LTS0021988
• wikiData: Q105027905