Gliomasolide F

Details

• Internal ID: b70c99af-cc0e-4488-8c4d-02539c81ff22
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (5R)-5-[(E,1S)-1-hydroxybut-2-enyl]-5-methylfuran-2-one
• SMILES (Canonical): CC=CC(C1(C=CC(=O)O1)C)O
• SMILES (Isomeric): C/C=C/[C@@H]([C@]1(C=CC(=O)O1)C)O
• InChI: InChI=1S/C9H12O3/c1-3-4-7(10)9(2)6-5-8(11)12-9/h3-7,10H,1-2H3/b4-3+/t7-,9+/m0/s1
• InChI Key: MLJLIEUWBDRXLT-NBUMFNHOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O₃
• Molecular Weight: 168.19 g/mol
• Exact Mass: 168.078644241 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.80
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9834	98.34%
Caco-2	+	0.6445	64.45%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7479	74.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8822	88.22%
OATP1B3 inhibitior	+	0.9444	94.44%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9117	91.17%
P-glycoprotein inhibitior	-	0.9802	98.02%
P-glycoprotein substrate	-	0.9318	93.18%
CYP3A4 substrate	-	0.5790	57.90%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8858	88.58%
CYP3A4 inhibition	-	0.9275	92.75%
CYP2C9 inhibition	-	0.9507	95.07%
CYP2C19 inhibition	-	0.9472	94.72%
CYP2D6 inhibition	-	0.9531	95.31%
CYP1A2 inhibition	-	0.8949	89.49%
CYP2C8 inhibition	-	0.9683	96.83%
CYP inhibitory promiscuity	-	0.9233	92.33%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8244	82.44%
Carcinogenicity (trinary)	Non-required	0.4690	46.90%
Eye corrosion	+	0.6050	60.50%
Eye irritation	+	0.7889	78.89%
Skin irritation	+	0.5873	58.73%
Skin corrosion	-	0.5716	57.16%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7793	77.93%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.5551	55.51%
skin sensitisation	+	0.5626	56.26%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.6071	60.71%
Nephrotoxicity	+	0.6142	61.42%
Acute Oral Toxicity (c)	III	0.7607	76.07%
Estrogen receptor binding	-	0.9002	90.02%
Androgen receptor binding	-	0.8958	89.58%
Thyroid receptor binding	-	0.7689	76.89%
Glucocorticoid receptor binding	-	0.6942	69.42%
Aromatase binding	-	0.8506	85.06%
PPAR gamma	-	0.8211	82.11%
Honey bee toxicity	-	0.9278	92.78%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.5359	53.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.69%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.11%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.78%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.16%	94.45%
CHEMBL2581	P07339	Cathepsin D	86.20%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.89%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	84.32%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.79%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.55%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590653
• LOTUS: LTS0182555
• wikiData: Q105166743