Kobifuranone B

Details

• Internal ID: 3d63d539-a759-4dac-8ff0-35ee45037cda
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 3-(1-hydroxyethyl)-4-[(1E,3E)-penta-1,3-dienyl]-2H-furan-5-one
• InChI: InChI=1S/C11H14O3/c1-3-4-5-6-9-10(8(2)12)7-14-11(9)13/h3-6,8,12H,7H2,1-2H3/b4-3+,6-5+
• InChI Key: FGXKLJPRSLZOMS-VNKDHWASSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₃
• Molecular Weight: 194.23 g/mol
• Exact Mass: 194.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.35
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.6569	65.69%
Blood Brain Barrier	+	0.5678	56.78%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7770	77.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9232	92.32%
OATP1B3 inhibitior	+	0.9665	96.65%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7955	79.55%
P-glycoprotein inhibitior	-	0.9907	99.07%
P-glycoprotein substrate	-	0.9398	93.98%
CYP3A4 substrate	-	0.6025	60.25%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8792	87.92%
CYP3A4 inhibition	-	0.9479	94.79%
CYP2C9 inhibition	-	0.9160	91.60%
CYP2C19 inhibition	-	0.8665	86.65%
CYP2D6 inhibition	-	0.9487	94.87%
CYP1A2 inhibition	-	0.6278	62.78%
CYP2C8 inhibition	-	0.9850	98.50%
CYP inhibitory promiscuity	-	0.8276	82.76%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9228	92.28%
Carcinogenicity (trinary)	Non-required	0.6484	64.84%
Eye corrosion	-	0.8019	80.19%
Eye irritation	+	0.5898	58.98%
Skin irritation	+	0.5691	56.91%
Skin corrosion	-	0.8223	82.23%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7251	72.51%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.7438	74.38%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.5603	56.03%
Acute Oral Toxicity (c)	III	0.5433	54.33%
Estrogen receptor binding	-	0.8874	88.74%
Androgen receptor binding	-	0.8473	84.73%
Thyroid receptor binding	-	0.7796	77.96%
Glucocorticoid receptor binding	-	0.7310	73.10%
Aromatase binding	-	0.8792	87.92%
PPAR gamma	-	0.6204	62.04%
Honey bee toxicity	-	0.9319	93.19%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.8652	86.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.14%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.20%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.09%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.90%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	88.33%	94.73%
CHEMBL2039	P27338	Monoamine oxidase B	85.52%	92.51%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.14%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.98%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.91%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10442611
• LOTUS: LTS0102203
• wikiData: Q77566800