Terreinlactone A1

Details

• Internal ID: 6cb83aa1-7249-499c-bbab-9b0a2cf1cf7f
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: (4S)-4-hydroxy-4-[(E)-prop-1-enyl]oxan-2-one
• InChI: InChI=1S/C8H12O3/c1-2-3-8(10)4-5-11-7(9)6-8/h2-3,10H,4-6H2,1H3/b3-2+/t8-/m0/s1
• InChI Key: NRANSZCJNFLBET-SGJFDWMWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₂O₃
• Molecular Weight: 156.18 g/mol
• Exact Mass: 156.078644241 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.63
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9838	98.38%
Caco-2	+	0.8219	82.19%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8576	85.76%
OATP2B1 inhibitior	-	0.8493	84.93%
OATP1B1 inhibitior	+	0.9395	93.95%
OATP1B3 inhibitior	+	0.9547	95.47%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8103	81.03%
P-glycoprotein inhibitior	-	0.9829	98.29%
P-glycoprotein substrate	-	0.9723	97.23%
CYP3A4 substrate	-	0.5683	56.83%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8709	87.09%
CYP3A4 inhibition	-	0.9569	95.69%
CYP2C9 inhibition	-	0.9351	93.51%
CYP2C19 inhibition	-	0.8814	88.14%
CYP2D6 inhibition	-	0.9632	96.32%
CYP1A2 inhibition	-	0.9185	91.85%
CYP2C8 inhibition	-	0.9758	97.58%
CYP inhibitory promiscuity	-	0.9896	98.96%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9528	95.28%
Carcinogenicity (trinary)	Non-required	0.6079	60.79%
Eye corrosion	-	0.8799	87.99%
Eye irritation	+	0.9670	96.70%
Skin irritation	-	0.6712	67.12%
Skin corrosion	-	0.9471	94.71%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6237	62.37%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.6856	68.56%
skin sensitisation	-	0.8210	82.10%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.7994	79.94%
Acute Oral Toxicity (c)	III	0.5619	56.19%
Estrogen receptor binding	-	0.8671	86.71%
Androgen receptor binding	-	0.8597	85.97%
Thyroid receptor binding	-	0.8382	83.82%
Glucocorticoid receptor binding	-	0.7819	78.19%
Aromatase binding	-	0.8947	89.47%
PPAR gamma	-	0.7900	79.00%
Honey bee toxicity	-	0.9039	90.39%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.6266	62.66%

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	89.82%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.67%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.59%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.95%	96.77%
CHEMBL1937	Q92769	Histone deacetylase 2	83.13%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.03%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.32%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.10%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.55%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684243
• LOTUS: LTS0161095
• wikiData: Q105300836