Polisin A

Details

• Internal ID: c256e6ee-26f1-4618-bc92-757961214fbf
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (4S)-4-[(2R)-2-methyl-5-oxooxolan-2-yl]cyclohexene-1-carboxylic acid
• SMILES (Canonical): CC1(CCC(=O)O1)C2CCC(=CC2)C(=O)O
• SMILES (Isomeric): C[C@@]1(CCC(=O)O1)[C@H]2CCC(=CC2)C(=O)O
• InChI: InChI=1S/C12H16O4/c1-12(7-6-10(13)16-12)9-4-2-8(3-5-9)11(14)15/h2,9H,3-7H2,1H3,(H,14,15)/t9-,12-/m1/s1
• InChI Key: GCRYIBHWJUPUMP-BXKDBHETSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₄
• Molecular Weight: 224.25 g/mol
• Exact Mass: 224.10485899 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.89
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9842	98.42%
Caco-2	+	0.6388	63.88%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8967	89.67%
OATP2B1 inhibitior	-	0.8480	84.80%
OATP1B1 inhibitior	+	0.9084	90.84%
OATP1B3 inhibitior	+	0.9055	90.55%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9366	93.66%
P-glycoprotein inhibitior	-	0.9792	97.92%
P-glycoprotein substrate	-	0.9458	94.58%
CYP3A4 substrate	+	0.5090	50.90%
CYP2C9 substrate	-	0.5975	59.75%
CYP2D6 substrate	-	0.9167	91.67%
CYP3A4 inhibition	-	0.9434	94.34%
CYP2C9 inhibition	-	0.8920	89.20%
CYP2C19 inhibition	-	0.8648	86.48%
CYP2D6 inhibition	-	0.9421	94.21%
CYP1A2 inhibition	-	0.7130	71.30%
CYP2C8 inhibition	-	0.8766	87.66%
CYP inhibitory promiscuity	-	0.9444	94.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9028	90.28%
Carcinogenicity (trinary)	Non-required	0.5851	58.51%
Eye corrosion	-	0.9684	96.84%
Eye irritation	-	0.4838	48.38%
Skin irritation	+	0.5184	51.84%
Skin corrosion	-	0.9054	90.54%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5997	59.97%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.7015	70.15%
skin sensitisation	-	0.7896	78.96%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5154	51.54%
Acute Oral Toxicity (c)	III	0.5856	58.56%
Estrogen receptor binding	-	0.5956	59.56%
Androgen receptor binding	-	0.6325	63.25%
Thyroid receptor binding	-	0.7635	76.35%
Glucocorticoid receptor binding	-	0.5890	58.90%
Aromatase binding	-	0.7052	70.52%
PPAR gamma	-	0.6648	66.48%
Honey bee toxicity	-	0.9356	93.56%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9848	98.48%

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	94.78%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.50%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.43%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.57%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	85.75%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.98%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.49%	93.04%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.00%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.86%	96.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.73%	100.00%
CHEMBL2581	P07339	Cathepsin D	80.20%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587930
• LOTUS: LTS0163478
• wikiData: Q105006433