(2Z,5R)-2-(thiophen-2-ylmethylidene)-1,10-dioxaspiro[4.5]dec-3-ene

Details

• Internal ID: 376de61e-d1e1-4c38-8d33-36af97c47d14
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: (2Z,5R)-2-(thiophen-2-ylmethylidene)-1,10-dioxaspiro[4.5]dec-3-ene
• SMILES (Canonical): C1CCOC2(C1)C=CC(=CC3=CC=CS3)O2
• SMILES (Isomeric): C1CCO[C@@]2(C1)C=C/C(=C/C3=CC=CS3)/O2
• InChI: InChI=1S/C13H14O2S/c1-2-8-14-13(6-1)7-5-11(15-13)10-12-4-3-9-16-12/h3-5,7,9-10H,1-2,6,8H2/b11-10-/t13-/m1/s1
• InChI Key: RXMTVKWPXJEZLL-BSYHEUMXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₂S
• Molecular Weight: 234.32 g/mol
• Exact Mass: 234.07145086 g/mol
• Topological Polar Surface Area (TPSA): 46.70 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.57
• 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	+	0.9901	99.01%
Caco-2	+	0.9032	90.32%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4992	49.92%
OATP2B1 inhibitior	-	0.8633	86.33%
OATP1B1 inhibitior	+	0.8906	89.06%
OATP1B3 inhibitior	+	0.9466	94.66%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8575	85.75%
P-glycoprotein inhibitior	-	0.9688	96.88%
P-glycoprotein substrate	-	0.9338	93.38%
CYP3A4 substrate	-	0.5110	51.10%
CYP2C9 substrate	+	0.6085	60.85%
CYP2D6 substrate	-	0.7702	77.02%
CYP3A4 inhibition	-	0.8635	86.35%
CYP2C9 inhibition	-	0.7894	78.94%
CYP2C19 inhibition	-	0.5188	51.88%
CYP2D6 inhibition	-	0.8202	82.02%
CYP1A2 inhibition	-	0.6122	61.22%
CYP2C8 inhibition	-	0.7809	78.09%
CYP inhibitory promiscuity	+	0.5448	54.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5745	57.45%
Eye corrosion	-	0.8651	86.51%
Eye irritation	+	0.8242	82.42%
Skin irritation	-	0.7040	70.40%
Skin corrosion	-	0.9515	95.15%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3744	37.44%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5270	52.70%
skin sensitisation	-	0.7264	72.64%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.5188	51.88%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.6991	69.91%
Acute Oral Toxicity (c)	III	0.6865	68.65%
Estrogen receptor binding	+	0.7798	77.98%
Androgen receptor binding	-	0.6885	68.85%
Thyroid receptor binding	+	0.5527	55.27%
Glucocorticoid receptor binding	+	0.6159	61.59%
Aromatase binding	+	0.6171	61.71%
PPAR gamma	+	0.5382	53.82%
Honey bee toxicity	-	0.9156	91.56%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.8762	87.62%

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	92.78%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.79%	95.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	88.20%	85.30%
CHEMBL2581	P07339	Cathepsin D	87.97%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.97%	93.40%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	87.72%	80.96%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.05%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.33%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.98%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.71%	97.25%
CHEMBL4208	P20618	Proteasome component C5	80.15%	90.00%

Plants that contains it

• Artemisia ludoviciana
• Strychnos matopensis
• Strychnos panganensis
• Strychnos variabilis

Cross-Links

• PubChem: 163190149
• LOTUS: LTS0157335
• wikiData: Q105012382