Thiopalmyrone

Details

• Internal ID: b5800d2a-625e-4aac-9f03-adf31bb4376e
• Taxonomy: Organoheterocyclic compounds > Thiopyrans
• IUPAC Name: (2R)-2-(hydroxymethyl)-4-methoxy-2,3-dihydrothiopyran-6-one
• SMILES (Canonical): COC1=CC(=O)SC(C1)CO
• SMILES (Isomeric): COC1=CC(=O)S[C@H](C1)CO
• InChI: InChI=1S/C7H10O3S/c1-10-5-2-6(4-8)11-7(9)3-5/h3,6,8H,2,4H2,1H3/t6-/m1/s1
• InChI Key: LDZGBXIHQQUFKM-ZCFIWIBFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₀O₃S
• Molecular Weight: 174.22 g/mol
• Exact Mass: 174.03506535 g/mol
• Topological Polar Surface Area (TPSA): 71.80 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.54
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• CHEBI:67607
• CHEMBL1782852
• SCHEMBL21648178
• Q27136077

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9907	99.07%
Caco-2	+	0.6142	61.42%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8413	84.13%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.9446	94.46%
OATP1B3 inhibitior	+	0.9586	95.86%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9334	93.34%
P-glycoprotein inhibitior	-	0.9733	97.33%
P-glycoprotein substrate	-	0.9108	91.08%
CYP3A4 substrate	-	0.5851	58.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8728	87.28%
CYP3A4 inhibition	-	0.9498	94.98%
CYP2C9 inhibition	-	0.9086	90.86%
CYP2C19 inhibition	-	0.6363	63.63%
CYP2D6 inhibition	-	0.9083	90.83%
CYP1A2 inhibition	-	0.6140	61.40%
CYP2C8 inhibition	-	0.9690	96.90%
CYP inhibitory promiscuity	-	0.7172	71.72%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9113	91.13%
Carcinogenicity (trinary)	Non-required	0.7367	73.67%
Eye corrosion	-	0.9245	92.45%
Eye irritation	+	0.8442	84.42%
Skin irritation	-	0.6906	69.06%
Skin corrosion	-	0.9470	94.70%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7186	71.86%
Micronuclear	-	0.7341	73.41%
Hepatotoxicity	+	0.5923	59.23%
skin sensitisation	-	0.7022	70.22%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.5731	57.31%
Acute Oral Toxicity (c)	III	0.5617	56.17%
Estrogen receptor binding	-	0.8191	81.91%
Androgen receptor binding	-	0.5266	52.66%
Thyroid receptor binding	-	0.7616	76.16%
Glucocorticoid receptor binding	-	0.7759	77.59%
Aromatase binding	-	0.8067	80.67%
PPAR gamma	-	0.6822	68.22%
Honey bee toxicity	-	0.8877	88.77%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.7208	72.08%

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	96.13%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.80%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.41%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.22%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.43%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.05%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.52%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53355799
• LOTUS: LTS0183536
• wikiData: Q27136077