Flammufuranone B

Details

• Internal ID: 909b11a6-ec25-4b30-bd41-edd46c08e00b
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones
• IUPAC Name: 2-[(2R)-2-methyl-3-oxo-5-[(1R)-1,5,5-trimethyl-4-oxocyclopent-2-en-1-yl]furan-2-yl]acetic acid
• InChI: InChI=1S/C15H18O5/c1-13(2)9(16)5-6-14(13,3)11-7-10(17)15(4,20-11)8-12(18)19/h5-7H,8H2,1-4H3,(H,18,19)/t14-,15+/m0/s1
• InChI Key: BUIWHVJAXLEZHG-LSDHHAIUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₅
• Molecular Weight: 278.30 g/mol
• Exact Mass: 278.11542367 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.87
• H-Bond Acceptor: 4
• 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	+	0.9698	96.98%
Caco-2	+	0.7330	73.30%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7305	73.05%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8326	83.26%
OATP1B3 inhibitior	+	0.9151	91.51%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7468	74.68%
P-glycoprotein inhibitior	-	0.9432	94.32%
P-glycoprotein substrate	-	0.8530	85.30%
CYP3A4 substrate	-	0.5243	52.43%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8958	89.58%
CYP3A4 inhibition	-	0.9380	93.80%
CYP2C9 inhibition	-	0.9132	91.32%
CYP2C19 inhibition	-	0.9023	90.23%
CYP2D6 inhibition	-	0.9549	95.49%
CYP1A2 inhibition	-	0.9347	93.47%
CYP2C8 inhibition	-	0.9281	92.81%
CYP inhibitory promiscuity	-	0.9496	94.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8728	87.28%
Carcinogenicity (trinary)	Non-required	0.4607	46.07%
Eye corrosion	-	0.9479	94.79%
Eye irritation	-	0.7854	78.54%
Skin irritation	-	0.6260	62.60%
Skin corrosion	-	0.8610	86.10%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6665	66.65%
Micronuclear	-	0.6341	63.41%
Hepatotoxicity	-	0.5198	51.98%
skin sensitisation	-	0.5804	58.04%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6565	65.65%
Acute Oral Toxicity (c)	III	0.5902	59.02%
Estrogen receptor binding	+	0.6269	62.69%
Androgen receptor binding	+	0.5424	54.24%
Thyroid receptor binding	-	0.6098	60.98%
Glucocorticoid receptor binding	+	0.5668	56.68%
Aromatase binding	+	0.5903	59.03%
PPAR gamma	-	0.6531	65.31%
Honey bee toxicity	-	0.9714	97.14%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.8426	84.26%

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	97.16%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.54%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.18%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	92.09%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.44%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	86.00%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.65%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.55%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.59%	99.23%
CHEMBL4208	P20618	Proteasome component C5	82.15%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.83%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591381
• LOTUS: LTS0153395
• wikiData: Q104946128