Diplobifuranylone D

Details

• Internal ID: 5837601b-6c6a-4dc7-b8a4-0101e698f457
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 2-[(2S,5S)-5-(1-hydroxyethyl)-2,5-dihydrofuran-2-yl]-2H-furan-5-one
• InChI: InChI=1S/C10H12O4/c1-6(11)7-2-3-8(13-7)9-4-5-10(12)14-9/h2-9,11H,1H3/t6?,7-,8-,9?/m0/s1
• InChI Key: QAZLKUZAURTWCN-QXNPHUFVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₄
• Molecular Weight: 196.20 g/mol
• Exact Mass: 196.07355886 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.17
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 2-((2S,5S)-5-(1-hydroxyethyl)-2,5-dihydrofuran-2-yl)-2H-furan-5-one
• 2-[(2S,5S)-5-(1-hydroxyethyl)-2,5-dihydrofuran-2-yl]-2H-furan-5-one
• RefChem:134764
• CHEBI:203212
• 2-[(2S,5S)-5-(1-hydroxyethyl)-2,5-dihydrouran-2-yl]-2H-uran-5-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9793	97.93%
Caco-2	+	0.4890	48.90%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7709	77.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8679	86.79%
OATP1B3 inhibitior	+	0.9393	93.93%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9555	95.55%
P-glycoprotein inhibitior	-	0.9743	97.43%
P-glycoprotein substrate	-	0.9256	92.56%
CYP3A4 substrate	-	0.6136	61.36%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8967	89.67%
CYP3A4 inhibition	-	0.9448	94.48%
CYP2C9 inhibition	-	0.8619	86.19%
CYP2C19 inhibition	-	0.8721	87.21%
CYP2D6 inhibition	-	0.9552	95.52%
CYP1A2 inhibition	-	0.7605	76.05%
CYP2C8 inhibition	-	0.9926	99.26%
CYP inhibitory promiscuity	-	0.8674	86.74%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8751	87.51%
Carcinogenicity (trinary)	Danger	0.3823	38.23%
Eye corrosion	-	0.5945	59.45%
Eye irritation	-	0.7661	76.61%
Skin irritation	-	0.5438	54.38%
Skin corrosion	-	0.6658	66.58%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7788	77.88%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8130	81.30%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.6368	63.68%
Acute Oral Toxicity (c)	III	0.6116	61.16%
Estrogen receptor binding	-	0.8304	83.04%
Androgen receptor binding	-	0.8145	81.45%
Thyroid receptor binding	-	0.7569	75.69%
Glucocorticoid receptor binding	-	0.7697	76.97%
Aromatase binding	-	0.8283	82.83%
PPAR gamma	-	0.7610	76.10%
Honey bee toxicity	-	0.9197	91.97%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.4726	47.26%

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	90.31%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	90.31%	94.73%
CHEMBL2581	P07339	Cathepsin D	89.62%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.93%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.51%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.08%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	84.10%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.22%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.14%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584808
• LOTUS: LTS0237128
• wikiData: Q77376156