Diplobifuranylone B

Details

• Internal ID: f0b75a73-6f9c-4dd4-b81f-e0dedee05bfb
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 5-[5-[(1R)-1-hydroxyethyl]-2,5-dihydrofuran-2-yl]oxolan-2-one
• InChI: InChI=1S/C10H14O4/c1-6(11)7-2-3-8(13-7)9-4-5-10(12)14-9/h2-3,6-9,11H,4-5H2,1H3/t6-,7?,8?,9?/m1/s1
• InChI Key: SJSGYYGIRSKXTM-LJSVPSOQSA-N
• Popularity: 4 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): 55.80 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.40
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• RefChem:134763
• 885477-79-2
• CHEBI:204822
• 5-[5-[(1R)-1-hydroxyethyl]-2,5-dihydrouran-2-yl]oxolan-2-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9727	97.27%
Caco-2	-	0.7050	70.50%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7952	79.52%
OATP2B1 inhibitior	-	0.8612	86.12%
OATP1B1 inhibitior	+	0.9048	90.48%
OATP1B3 inhibitior	+	0.9417	94.17%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9456	94.56%
P-glycoprotein inhibitior	-	0.9712	97.12%
P-glycoprotein substrate	-	0.9283	92.83%
CYP3A4 substrate	-	0.5723	57.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8585	85.85%
CYP3A4 inhibition	-	0.9422	94.22%
CYP2C9 inhibition	-	0.9176	91.76%
CYP2C19 inhibition	-	0.9095	90.95%
CYP2D6 inhibition	-	0.9562	95.62%
CYP1A2 inhibition	-	0.7786	77.86%
CYP2C8 inhibition	-	0.9841	98.41%
CYP inhibitory promiscuity	-	0.9288	92.88%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9328	93.28%
Carcinogenicity (trinary)	Non-required	0.4247	42.47%
Eye corrosion	-	0.6422	64.22%
Eye irritation	-	0.8716	87.16%
Skin irritation	-	0.6496	64.96%
Skin corrosion	-	0.7894	78.94%
Ames mutagenesis	-	0.7954	79.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.8426	84.26%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.8750	87.50%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.6043	60.43%
Acute Oral Toxicity (c)	III	0.6409	64.09%
Estrogen receptor binding	-	0.8251	82.51%
Androgen receptor binding	-	0.8137	81.37%
Thyroid receptor binding	-	0.6970	69.70%
Glucocorticoid receptor binding	-	0.7827	78.27%
Aromatase binding	-	0.8891	88.91%
PPAR gamma	-	0.6785	67.85%
Honey bee toxicity	-	0.9382	93.82%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.7674	76.74%

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	94.11%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.53%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.72%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.70%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.33%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.04%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.34%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.54%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.74%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.40%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 133673115
• LOTUS: LTS0007111
• wikiData: Q77420273