Salinilactone A

Details

• Internal ID: b42540dd-ba76-4dec-a73e-21300be27b78
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: (1S,5R)-1-pentanoyl-3-oxabicyclo[3.1.0]hexan-2-one
• SMILES (Canonical): CCCCC(=O)C12CC1COC2=O
• SMILES (Isomeric): CCCCC(=O)[C@]12C[C@H]1COC2=O
• InChI: InChI=1S/C10H14O3/c1-2-3-4-8(11)10-5-7(10)6-13-9(10)12/h7H,2-6H2,1H3/t7-,10-/m0/s1
• InChI Key: RKQCUDCWCLWSDV-XVKPBYJWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₃
• Molecular Weight: 182.22 g/mol
• Exact Mass: 182.094294304 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.31
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9916	99.16%
Caco-2	-	0.5217	52.17%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7594	75.94%
OATP2B1 inhibitior	-	0.8445	84.45%
OATP1B1 inhibitior	+	0.9271	92.71%
OATP1B3 inhibitior	+	0.9714	97.14%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7067	70.67%
BSEP inhibitior	-	0.8698	86.98%
P-glycoprotein inhibitior	-	0.9607	96.07%
P-glycoprotein substrate	-	0.8108	81.08%
CYP3A4 substrate	-	0.5468	54.68%
CYP2C9 substrate	-	0.6017	60.17%
CYP2D6 substrate	-	0.8384	83.84%
CYP3A4 inhibition	-	0.8985	89.85%
CYP2C9 inhibition	-	0.8459	84.59%
CYP2C19 inhibition	-	0.7657	76.57%
CYP2D6 inhibition	-	0.9387	93.87%
CYP1A2 inhibition	-	0.8504	85.04%
CYP2C8 inhibition	-	0.9256	92.56%
CYP inhibitory promiscuity	-	0.9424	94.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6396	63.96%
Eye corrosion	-	0.9440	94.40%
Eye irritation	+	0.7296	72.96%
Skin irritation	-	0.6124	61.24%
Skin corrosion	-	0.8660	86.60%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8464	84.64%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.6289	62.89%
skin sensitisation	-	0.8562	85.62%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6008	60.08%
Acute Oral Toxicity (c)	III	0.6657	66.57%
Estrogen receptor binding	-	0.7802	78.02%
Androgen receptor binding	-	0.7959	79.59%
Thyroid receptor binding	-	0.7402	74.02%
Glucocorticoid receptor binding	-	0.6254	62.54%
Aromatase binding	-	0.7903	79.03%
PPAR gamma	-	0.6238	62.38%
Honey bee toxicity	-	0.9637	96.37%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5168	51.68%
Fish aquatic toxicity	+	0.9367	93.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.82%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.12%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.41%	98.95%
CHEMBL299	P17252	Protein kinase C alpha	91.72%	98.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.85%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.82%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.25%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.36%	96.77%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.83%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.81%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.39%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.27%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591553
• LOTUS: LTS0185300
• wikiData: Q105238700