1,4-Dihydroxy-2,5,5-trimethyl-9-thiatetracyclo[6.5.0.02,11.03,7]tridec-3(7)-ene-6,12-dione

Details

• Internal ID: b03ba3cc-bee7-4ad8-9b72-5149e70124c2
• Taxonomy: Organoheterocyclic compounds > Thiepanes
• IUPAC Name: 1,4-dihydroxy-2,5,5-trimethyl-9-thiatetracyclo[6.5.0.02,11.03,7]tridec-3(7)-ene-6,12-dione
• InChI: InChI=1S/C15H18O4S/c1-13(2)10(17)8-9(11(13)18)14(3)6-5-20-12(8)15(14,19)4-7(6)16/h6,11-12,18-19H,4-5H2,1-3H3
• InChI Key: GSBPJFCNHGZLDL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄S
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.09258022 g/mol
• Topological Polar Surface Area (TPSA): 99.90 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): 0.71
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9807	98.07%
Caco-2	+	0.4878	48.78%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7581	75.81%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.9420	94.20%
OATP1B3 inhibitior	+	0.9640	96.40%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9255	92.55%
P-glycoprotein inhibitior	-	0.8980	89.80%
P-glycoprotein substrate	-	0.7873	78.73%
CYP3A4 substrate	+	0.5510	55.10%
CYP2C9 substrate	-	0.7739	77.39%
CYP2D6 substrate	-	0.8744	87.44%
CYP3A4 inhibition	-	0.8767	87.67%
CYP2C9 inhibition	-	0.8247	82.47%
CYP2C19 inhibition	-	0.7547	75.47%
CYP2D6 inhibition	-	0.9119	91.19%
CYP1A2 inhibition	-	0.7611	76.11%
CYP2C8 inhibition	-	0.9252	92.52%
CYP inhibitory promiscuity	-	0.9347	93.47%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Non-required	0.6194	61.94%
Eye corrosion	-	0.9831	98.31%
Eye irritation	-	0.5934	59.34%
Skin irritation	-	0.5949	59.49%
Skin corrosion	-	0.9201	92.01%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7666	76.66%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.6177	61.77%
skin sensitisation	-	0.7462	74.62%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.7936	79.36%
Acute Oral Toxicity (c)	III	0.3855	38.55%
Estrogen receptor binding	+	0.6144	61.44%
Androgen receptor binding	+	0.6837	68.37%
Thyroid receptor binding	+	0.6064	60.64%
Glucocorticoid receptor binding	-	0.5831	58.31%
Aromatase binding	-	0.6312	63.12%
PPAR gamma	-	0.5586	55.86%
Honey bee toxicity	-	0.8150	81.50%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9816	98.16%

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	94.63%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.45%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.37%	96.77%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.24%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.85%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.39%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.87%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	86.76%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.68%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.62%	100.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.18%	85.30%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73006653
• LOTUS: LTS0087630
• wikiData: Q104167440