Actinofuranone B

Details

• Internal ID: b2127683-595f-4d3d-97d8-0858dacb8754
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 2-hydroxy-5-[(1E,5E,7E,9R,10R,11E)-10-hydroxy-5,9,11-trimethyltrideca-1,5,7,11-tetraenyl]-2,4-dimethylfuran-3-one
• InChI: InChI=1S/C22H32O4/c1-7-16(3)20(23)17(4)13-10-12-15(2)11-8-9-14-19-18(5)21(24)22(6,25)26-19/h7,9-10,12-14,17,20,23,25H,8,11H2,1-6H3/b13-10+,14-9+,15-12+,16-7+/t17-,20+,22?/m1/s1
• InChI Key: XRIPEGMJVMSEPF-MDLSLLCYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₂O₄
• Molecular Weight: 360.50 g/mol
• Exact Mass: 360.23005950 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.37
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

• Actinofuranones B
• 2-hydroxy-5-[(1E,5E,7E,9R,10R,11E)-10-hydroxy-5,9,11-trimethyltrideca-1,5,7,11-tetraenyl]-2,4-dimethylfuran-3-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9294	92.94%
Caco-2	-	0.5466	54.66%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5954	59.54%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7783	77.83%
OATP1B3 inhibitior	+	0.9404	94.04%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8947	89.47%
P-glycoprotein inhibitior	+	0.6019	60.19%
P-glycoprotein substrate	-	0.7501	75.01%
CYP3A4 substrate	+	0.6259	62.59%
CYP2C9 substrate	-	0.8107	81.07%
CYP2D6 substrate	-	0.8609	86.09%
CYP3A4 inhibition	-	0.8559	85.59%
CYP2C9 inhibition	-	0.8692	86.92%
CYP2C19 inhibition	-	0.8113	81.13%
CYP2D6 inhibition	-	0.9083	90.83%
CYP1A2 inhibition	-	0.6466	64.66%
CYP2C8 inhibition	-	0.7160	71.60%
CYP inhibitory promiscuity	-	0.8144	81.44%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9128	91.28%
Carcinogenicity (trinary)	Non-required	0.5153	51.53%
Eye corrosion	-	0.9489	94.89%
Eye irritation	-	0.9743	97.43%
Skin irritation	+	0.5370	53.70%
Skin corrosion	-	0.8805	88.05%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8429	84.29%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.5342	53.42%
skin sensitisation	-	0.7132	71.32%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.6067	60.67%
Acute Oral Toxicity (c)	III	0.5554	55.54%
Estrogen receptor binding	+	0.6321	63.21%
Androgen receptor binding	-	0.5476	54.76%
Thyroid receptor binding	+	0.7227	72.27%
Glucocorticoid receptor binding	+	0.6311	63.11%
Aromatase binding	-	0.5707	57.07%
PPAR gamma	+	0.5288	52.88%
Honey bee toxicity	-	0.8893	88.93%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.8986	89.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.49%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.03%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.48%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.10%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.70%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.75%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.55%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.27%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.57%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.78%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.76%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.18%	91.07%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.76%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11646204
• LOTUS: LTS0238376
• wikiData: Q77423831