Hypofuran A

Details

• Internal ID: 7bd32dc5-2c10-4458-833d-1f41c1198fe6
• Taxonomy: Organoheterocyclic compounds > Dioxolanes > 1,3-dioxolanes
• IUPAC Name: [5-[(4R,5R)-4,5-dimethyl-1,3-dioxolan-2-yl]furan-2-yl]methanol
• SMILES (Canonical): CC1C(OC(O1)C2=CC=C(O2)CO)C
• SMILES (Isomeric): C[C@@H]1[C@H](OC(O1)C2=CC=C(O2)CO)C
• InChI: InChI=1S/C10H14O4/c1-6-7(2)13-10(12-6)9-4-3-8(5-11)14-9/h3-4,6-7,10-11H,5H2,1-2H3/t6-,7-/m1/s1
• InChI Key: ZSYMPRISGPGKDJ-RNFRBKRXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₄
• Molecular Weight: 198.22 g/mol
• Exact Mass: 198.08920892 g/mol
• Topological Polar Surface Area (TPSA): 51.80 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.59
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• (5-((4R,5R)-4,5-dimethyl-1,3-dioxolan-2-yl)furan-2-yl)methanol
• [5-[(4R,5R)-4,5-dimethyl-1,3-dioxolan-2-yl]furan-2-yl]methanol
• RefChem:147428
• CHEBI:210920
• [5-[(4R,5R)-4,5-dimethyl-1,3-dioxolan-2-yl]uran-2-yl]methanol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9216	92.16%
Caco-2	+	0.6029	60.29%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8231	82.31%
OATP2B1 inhibitior	-	0.8621	86.21%
OATP1B1 inhibitior	+	0.8946	89.46%
OATP1B3 inhibitior	+	0.9243	92.43%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9433	94.33%
P-glycoprotein inhibitior	-	0.8989	89.89%
P-glycoprotein substrate	-	0.9069	90.69%
CYP3A4 substrate	-	0.6707	67.07%
CYP2C9 substrate	-	0.8123	81.23%
CYP2D6 substrate	-	0.8035	80.35%
CYP3A4 inhibition	-	0.9281	92.81%
CYP2C9 inhibition	-	0.8776	87.76%
CYP2C19 inhibition	-	0.8696	86.96%
CYP2D6 inhibition	-	0.9548	95.48%
CYP1A2 inhibition	-	0.6438	64.38%
CYP2C8 inhibition	-	0.9039	90.39%
CYP inhibitory promiscuity	-	0.7170	71.70%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8424	84.24%
Carcinogenicity (trinary)	Danger	0.4374	43.74%
Eye corrosion	-	0.9492	94.92%
Eye irritation	-	0.6637	66.37%
Skin irritation	-	0.7258	72.58%
Skin corrosion	-	0.9315	93.15%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6263	62.63%
Micronuclear	-	0.7682	76.82%
Hepatotoxicity	+	0.5305	53.05%
skin sensitisation	-	0.7689	76.89%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.7888	78.88%
Acute Oral Toxicity (c)	III	0.6063	60.63%
Estrogen receptor binding	+	0.6147	61.47%
Androgen receptor binding	-	0.5455	54.55%
Thyroid receptor binding	-	0.6334	63.34%
Glucocorticoid receptor binding	-	0.7404	74.04%
Aromatase binding	-	0.5290	52.90%
PPAR gamma	+	0.6215	62.15%
Honey bee toxicity	-	0.9514	95.14%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	-	0.7189	71.89%

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	90.47%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	88.83%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	87.64%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.28%	96.09%
CHEMBL2581	P07339	Cathepsin D	84.50%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.54%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.42%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588292
• LOTUS: LTS0216791
• wikiData: Q105382790