(5R)-5-[(E,5R)-5-hydroxyhex-3-en-1-ynyl]oxolan-2-one

Details

• Internal ID: c826b917-0341-4907-923c-74285c7c30a0
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (5R)-5-[(E,5R)-5-hydroxyhex-3-en-1-ynyl]oxolan-2-one
• InChI: InChI=1S/C10H12O3/c1-8(11)4-2-3-5-9-6-7-10(12)13-9/h2,4,8-9,11H,6-7H2,1H3/b4-2+/t8-,9+/m1/s1
• InChI Key: YBINBZCRYSTRIP-DTBGECHCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₃
• Molecular Weight: 180.20 g/mol
• Exact Mass: 180.078644241 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 0.60
• 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	+	0.9882	98.82%
Caco-2	-	0.6319	63.19%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6632	66.32%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.9178	91.78%
OATP1B3 inhibitior	+	0.9625	96.25%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8302	83.02%
P-glycoprotein inhibitior	-	0.9828	98.28%
P-glycoprotein substrate	-	0.9393	93.93%
CYP3A4 substrate	-	0.5434	54.34%
CYP2C9 substrate	-	0.8366	83.66%
CYP2D6 substrate	-	0.8626	86.26%
CYP3A4 inhibition	-	0.8712	87.12%
CYP2C9 inhibition	-	0.9311	93.11%
CYP2C19 inhibition	-	0.8667	86.67%
CYP2D6 inhibition	-	0.9654	96.54%
CYP1A2 inhibition	-	0.7818	78.18%
CYP2C8 inhibition	-	0.9708	97.08%
CYP inhibitory promiscuity	-	0.9278	92.78%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8628	86.28%
Carcinogenicity (trinary)	Non-required	0.4749	47.49%
Eye corrosion	+	0.7903	79.03%
Eye irritation	-	0.6149	61.49%
Skin irritation	+	0.6164	61.64%
Skin corrosion	+	0.5470	54.70%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7182	71.82%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.7596	75.96%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.4722	47.22%
Acute Oral Toxicity (c)	III	0.5160	51.60%
Estrogen receptor binding	-	0.8938	89.38%
Androgen receptor binding	-	0.7762	77.62%
Thyroid receptor binding	-	0.7160	71.60%
Glucocorticoid receptor binding	-	0.7824	78.24%
Aromatase binding	-	0.7899	78.99%
PPAR gamma	-	0.6322	63.22%
Honey bee toxicity	-	0.8046	80.46%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	-	0.7390	73.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.85%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.10%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.52%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.21%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.43%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.76%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.14%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.21%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.01%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.98%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.84%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	82.67%	91.49%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.40%	100.00%

Plants that contains it

• Boltonia asteroides

Cross-Links

• PubChem: 163187072
• LOTUS: LTS0271138
• wikiData: Q105345858