Kobifuranone A

Details

• Internal ID: 6d000419-246d-489b-a27a-b0d6dede615c
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 3-(1-hydroxyethyl)-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-one
• InChI: InChI=1S/C11H16O3/c1-3-4-5-6-9-7-14-11(13)10(9)8(2)12/h3-6,8-10,12H,7H2,1-2H3/b4-3+,6-5+
• InChI Key: FIOWMCUECVKUHQ-VNKDHWASSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₃
• Molecular Weight: 196.24 g/mol
• Exact Mass: 196.109944368 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.29
• 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	+	0.9759	97.59%
Caco-2	-	0.6197	61.97%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7484	74.84%
OATP2B1 inhibitior	-	0.8625	86.25%
OATP1B1 inhibitior	+	0.9355	93.55%
OATP1B3 inhibitior	+	0.9669	96.69%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8328	83.28%
P-glycoprotein inhibitior	-	0.9868	98.68%
P-glycoprotein substrate	-	0.8660	86.60%
CYP3A4 substrate	-	0.6037	60.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8872	88.72%
CYP3A4 inhibition	-	0.9193	91.93%
CYP2C9 inhibition	-	0.9117	91.17%
CYP2C19 inhibition	-	0.8909	89.09%
CYP2D6 inhibition	-	0.9597	95.97%
CYP1A2 inhibition	-	0.7585	75.85%
CYP2C8 inhibition	-	0.9828	98.28%
CYP inhibitory promiscuity	-	0.8106	81.06%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8828	88.28%
Carcinogenicity (trinary)	Non-required	0.5836	58.36%
Eye corrosion	-	0.7194	71.94%
Eye irritation	-	0.8124	81.24%
Skin irritation	+	0.5717	57.17%
Skin corrosion	-	0.7320	73.20%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5368	53.68%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.5555	55.55%
skin sensitisation	-	0.7598	75.98%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.6812	68.12%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.6796	67.96%
Acute Oral Toxicity (c)	III	0.4713	47.13%
Estrogen receptor binding	-	0.8915	89.15%
Androgen receptor binding	-	0.7547	75.47%
Thyroid receptor binding	-	0.8637	86.37%
Glucocorticoid receptor binding	-	0.5813	58.13%
Aromatase binding	-	0.8779	87.79%
PPAR gamma	-	0.8449	84.49%
Honey bee toxicity	-	0.9002	90.02%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.6784	67.84%

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	92.10%	85.14%
CHEMBL2581	P07339	Cathepsin D	91.88%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.32%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.54%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.68%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.24%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.76%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.90%	96.47%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.01%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10845550
• LOTUS: LTS0139205
• wikiData: Q75056876