9-Hydroxy-12-(6-hydroxyhexa-1,3-dienyl)-4-methyl-11-oxa-3-thiatricyclo[6.4.0.02,6]dodeca-1,4,6,8-tetraen-10-one

Details

• Internal ID: 443b59f4-775c-46c6-8e37-a68326d9e669
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: 9-hydroxy-12-(6-hydroxyhexa-1,3-dienyl)-4-methyl-11-oxa-3-thiatricyclo[6.4.0.02,6]dodeca-1,4,6,8-tetraen-10-one
• InChI: InChI=1S/C17H16O4S/c1-10-8-11-9-12-14(16(11)22-10)13(21-17(20)15(12)19)6-4-2-3-5-7-18/h2-4,6,8-9,13,18-19H,5,7H2,1H3
• InChI Key: RYITUELVDVMRLK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₄S
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.07693016 g/mol
• Topological Polar Surface Area (TPSA): 92.10 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.23
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9757	97.57%
Caco-2	-	0.7708	77.08%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7953	79.53%
OATP2B1 inhibitior	-	0.7236	72.36%
OATP1B1 inhibitior	+	0.8253	82.53%
OATP1B3 inhibitior	+	0.9449	94.49%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6268	62.68%
P-glycoprotein inhibitior	-	0.8053	80.53%
P-glycoprotein substrate	-	0.7650	76.50%
CYP3A4 substrate	+	0.5609	56.09%
CYP2C9 substrate	-	0.5947	59.47%
CYP2D6 substrate	-	0.8766	87.66%
CYP3A4 inhibition	-	0.8297	82.97%
CYP2C9 inhibition	-	0.6334	63.34%
CYP2C19 inhibition	+	0.5291	52.91%
CYP2D6 inhibition	-	0.7079	70.79%
CYP1A2 inhibition	+	0.5687	56.87%
CYP2C8 inhibition	-	0.6918	69.18%
CYP inhibitory promiscuity	-	0.5065	50.65%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5794	57.94%
Eye corrosion	-	0.9794	97.94%
Eye irritation	-	0.8783	87.83%
Skin irritation	-	0.7351	73.51%
Skin corrosion	-	0.9311	93.11%
Ames mutagenesis	+	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7451	74.51%
Micronuclear	-	0.5782	57.82%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.7194	71.94%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.5795	57.95%
Acute Oral Toxicity (c)	III	0.6004	60.04%
Estrogen receptor binding	+	0.8596	85.96%
Androgen receptor binding	+	0.6991	69.91%
Thyroid receptor binding	+	0.5639	56.39%
Glucocorticoid receptor binding	+	0.9529	95.29%
Aromatase binding	+	0.7981	79.81%
PPAR gamma	+	0.7855	78.55%
Honey bee toxicity	-	0.9075	90.75%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.7379	73.79%

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	95.24%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.14%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.55%	94.73%
CHEMBL2581	P07339	Cathepsin D	87.76%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.95%	99.17%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.96%	93.40%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.34%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.36%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.93%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.50%	86.92%

Plants that contains it

• Xanthium strumarium

Cross-Links

• PubChem: 163039888
• LOTUS: LTS0194981
• wikiData: Q105247625