Chrycorin

Details

• Internal ID: 7351a34f-0a50-4aed-a22e-a09ca1d85951
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 5-thiophen-2-yl-3,4,7,7a-tetrahydro-2H-cyclopenta[b]pyran-6-one
• InChI: InChI=1S/C12H12O2S/c13-9-7-10-8(3-1-5-14-10)12(9)11-4-2-6-15-11/h2,4,6,10H,1,3,5,7H2
• InChI Key: FCVWHDAKNZMSON-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₂S
• Molecular Weight: 220.29 g/mol
• Exact Mass: 220.05580079 g/mol
• Topological Polar Surface Area (TPSA): 54.50 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 2.65
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 5-(thiophen-2-yl)-2H,3H,4H,6H,7H,7aH-cyclopenta[b]pyran-6-one
• SCHEMBL29751759
• CHEBI:174112
• DTXSID701169317
• 91362-90-2
• 5-thiophen-2-yl-3,4,7,7a-tetrahydro-2H-cyclopenta[b]pyran-6-one
• (+)-3,4,7,7a-Tetrahydro-5-(2-thienyl)cyclopenta[b]pyran-6(2H)-one
• 3,4,7,7a-Tetrahydro-5-(2-thienyl)cyclopenta[b]pyran-6(2H)-one, 9CI
• 5-(Thiophen-2-yl)-3,4,7,7a-tetrahydrocyclopenta[b]pyran-6(2H)-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.5378	53.78%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6935	69.35%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9325	93.25%
OATP1B3 inhibitior	+	0.9581	95.81%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8302	83.02%
P-glycoprotein inhibitior	-	0.9594	95.94%
P-glycoprotein substrate	-	0.9539	95.39%
CYP3A4 substrate	-	0.5216	52.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8188	81.88%
CYP3A4 inhibition	-	0.8381	83.81%
CYP2C9 inhibition	-	0.7900	79.00%
CYP2C19 inhibition	+	0.5231	52.31%
CYP2D6 inhibition	-	0.8398	83.98%
CYP1A2 inhibition	+	0.5833	58.33%
CYP2C8 inhibition	-	0.8414	84.14%
CYP inhibitory promiscuity	+	0.6293	62.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6283	62.83%
Eye corrosion	-	0.9359	93.59%
Eye irritation	+	0.8919	89.19%
Skin irritation	-	0.7610	76.10%
Skin corrosion	-	0.9654	96.54%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4514	45.14%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.7409	74.09%
skin sensitisation	-	0.7273	72.73%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6410	64.10%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.7098	70.98%
Acute Oral Toxicity (c)	III	0.5656	56.56%
Estrogen receptor binding	-	0.5245	52.45%
Androgen receptor binding	-	0.5879	58.79%
Thyroid receptor binding	-	0.7532	75.32%
Glucocorticoid receptor binding	-	0.7278	72.78%
Aromatase binding	-	0.8433	84.33%
PPAR gamma	-	0.5425	54.25%
Honey bee toxicity	-	0.9184	91.84%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9371	93.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.25%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.44%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.84%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.88%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.82%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	85.60%	95.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.15%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.61%	99.23%
CHEMBL3384	Q16512	Protein kinase N1	80.85%	80.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.81%	97.09%
CHEMBL4208	P20618	Proteasome component C5	80.61%	90.00%

Plants that contains it

• Glebionis coronaria

Cross-Links

• PubChem: 11435957
• LOTUS: LTS0224758
• wikiData: Q104993400