Musacin F

Details

• Internal ID: 2a7b8fee-ab40-4c9d-a8fc-56b173a3578b
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 4-hydroxy-5-[(E,1S)-1-hydroxybut-2-enyl]oxolan-2-one
• InChI: InChI=1S/C8H12O4/c1-2-3-5(9)8-6(10)4-7(11)12-8/h2-3,5-6,8-10H,4H2,1H3/b3-2+/t5-,6?,8?/m0/s1
• InChI Key: SCZBXCWCQZXSMJ-LKMIHNPOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₂O₄
• Molecular Weight: 172.18 g/mol
• Exact Mass: 172.07355886 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -0.40
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7775	77.75%
Caco-2	-	0.6849	68.49%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6062	60.62%
OATP2B1 inhibitior	-	0.8634	86.34%
OATP1B1 inhibitior	+	0.9123	91.23%
OATP1B3 inhibitior	+	0.9628	96.28%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9507	95.07%
P-glycoprotein inhibitior	-	0.9695	96.95%
P-glycoprotein substrate	-	0.9253	92.53%
CYP3A4 substrate	-	0.5789	57.89%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8591	85.91%
CYP3A4 inhibition	-	0.9173	91.73%
CYP2C9 inhibition	-	0.9392	93.92%
CYP2C19 inhibition	-	0.9214	92.14%
CYP2D6 inhibition	-	0.9574	95.74%
CYP1A2 inhibition	-	0.8984	89.84%
CYP2C8 inhibition	-	0.9894	98.94%
CYP inhibitory promiscuity	-	0.8920	89.20%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9528	95.28%
Carcinogenicity (trinary)	Non-required	0.5331	53.31%
Eye corrosion	-	0.9125	91.25%
Eye irritation	-	0.7429	74.29%
Skin irritation	-	0.5571	55.71%
Skin corrosion	-	0.6422	64.22%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7783	77.83%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.8673	86.73%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.5396	53.96%
Acute Oral Toxicity (c)	III	0.4510	45.10%
Estrogen receptor binding	-	0.8656	86.56%
Androgen receptor binding	-	0.8709	87.09%
Thyroid receptor binding	-	0.7396	73.96%
Glucocorticoid receptor binding	-	0.7927	79.27%
Aromatase binding	-	0.8970	89.70%
PPAR gamma	-	0.6837	68.37%
Honey bee toxicity	-	0.8708	87.08%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	-	0.6646	66.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.42%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.60%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.28%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.79%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.70%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.67%	97.25%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.41%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.71%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.37%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.02%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	80.63%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10773515
• LOTUS: LTS0054832
• wikiData: Q77310094