Xylogiblactone C

Details

• Internal ID: 50b90813-765e-44c5-b60a-bef5c01e2a91
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (2R)-2-[(1S,2S,3R)-1,2-dihydroxy-3-methoxybutyl]-4-methyl-2H-furan-5-one
• InChI: InChI=1S/C10H16O5/c1-5-4-7(15-10(5)13)9(12)8(11)6(2)14-3/h4,6-9,11-12H,1-3H3/t6-,7-,8-,9-/m1/s1
• InChI Key: FUNQMDCXBHDBED-FNCVBFRFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₅
• Molecular Weight: 216.23 g/mol
• Exact Mass: 216.09977361 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): -0.39
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• (2R)-2-((1S,2S,3R)-1,2-dihydroxy-3-methoxybutyl)-4-methyl-2H-furan-5-one
• (2R)-2-[(1S,2S,3R)-1,2-dihydroxy-3-methoxybutyl]-4-methyl-2H-furan-5-one
• RefChem:195525
• CHEBI:199844
• (2R)-2-[(1S,2S,3R)-1,2-dihydroxy-3-methoxybutyl]-4-methyl-2H-uran-5-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9114	91.14%
Caco-2	-	0.7299	72.99%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6628	66.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9230	92.30%
OATP1B3 inhibitior	+	0.9449	94.49%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9110	91.10%
P-glycoprotein inhibitior	-	0.9020	90.20%
P-glycoprotein substrate	-	0.9176	91.76%
CYP3A4 substrate	-	0.5440	54.40%
CYP2C9 substrate	-	0.6191	61.91%
CYP2D6 substrate	-	0.8806	88.06%
CYP3A4 inhibition	-	0.9136	91.36%
CYP2C9 inhibition	-	0.9117	91.17%
CYP2C19 inhibition	-	0.7286	72.86%
CYP2D6 inhibition	-	0.9345	93.45%
CYP1A2 inhibition	-	0.8072	80.72%
CYP2C8 inhibition	-	0.9636	96.36%
CYP inhibitory promiscuity	-	0.7340	73.40%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Danger	0.4284	42.84%
Eye corrosion	-	0.9302	93.02%
Eye irritation	-	0.8774	87.74%
Skin irritation	-	0.7263	72.63%
Skin corrosion	-	0.9628	96.28%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8227	82.27%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.5793	57.93%
skin sensitisation	-	0.8480	84.80%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.5188	51.88%
Acute Oral Toxicity (c)	IV	0.5364	53.64%
Estrogen receptor binding	-	0.7945	79.45%
Androgen receptor binding	-	0.8576	85.76%
Thyroid receptor binding	-	0.6353	63.53%
Glucocorticoid receptor binding	-	0.7342	73.42%
Aromatase binding	-	0.8332	83.32%
PPAR gamma	-	0.7570	75.70%
Honey bee toxicity	-	0.8373	83.73%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.7194	71.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.76%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.98%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.18%	94.73%
CHEMBL2581	P07339	Cathepsin D	87.36%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.90%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.46%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.20%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.21%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583832
• LOTUS: LTS0180420
• wikiData: Q75068012