5-Deca-1,3,6,8-tetraen-5-yl-3-hydroxyoxolan-2-one

Details

• Internal ID: d969f5f9-7b31-46d2-9dd5-13890753f272
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 5-deca-1,3,6,8-tetraen-5-yl-3-hydroxyoxolan-2-one
• SMILES (Canonical): CC=CC=CC(C=CC=C)C1CC(C(=O)O1)O
• SMILES (Isomeric): CC=CC=CC(C=CC=C)C1CC(C(=O)O1)O
• InChI: InChI=1S/C14H18O3/c1-3-5-7-9-11(8-6-4-2)13-10-12(15)14(16)17-13/h3-9,11-13,15H,2,10H2,1H3
• InChI Key: LLMRQGJRAFQAGU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₃
• Molecular Weight: 234.29 g/mol
• Exact Mass: 234.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.15
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9861	98.61%
Caco-2	+	0.6486	64.86%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6494	64.94%
OATP2B1 inhibitior	-	0.8635	86.35%
OATP1B1 inhibitior	+	0.9156	91.56%
OATP1B3 inhibitior	+	0.9630	96.30%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6566	65.66%
P-glycoprotein inhibitior	-	0.9637	96.37%
P-glycoprotein substrate	-	0.9072	90.72%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8423	84.23%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.9532	95.32%
CYP2C9 inhibition	-	0.9853	98.53%
CYP2C19 inhibition	-	0.9331	93.31%
CYP2D6 inhibition	-	0.9750	97.50%
CYP1A2 inhibition	-	0.9040	90.40%
CYP2C8 inhibition	-	0.9497	94.97%
CYP inhibitory promiscuity	-	0.9628	96.28%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9128	91.28%
Carcinogenicity (trinary)	Non-required	0.5446	54.46%
Eye corrosion	+	0.5323	53.23%
Eye irritation	-	0.8643	86.43%
Skin irritation	+	0.6371	63.71%
Skin corrosion	+	0.5874	58.74%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4356	43.56%
Micronuclear	+	0.5132	51.32%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.6587	65.87%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.6917	69.17%
Acute Oral Toxicity (c)	III	0.5190	51.90%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.6593	65.93%
Thyroid receptor binding	+	0.5202	52.02%
Glucocorticoid receptor binding	+	0.7357	73.57%
Aromatase binding	-	0.5953	59.53%
PPAR gamma	+	0.5933	59.33%
Honey bee toxicity	-	0.5473	54.73%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.5209	52.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	91.04%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.52%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.73%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.66%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.00%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.43%	89.34%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.02%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.02%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163063297
• LOTUS: LTS0166012
• wikiData: Q104171064