Flammulinolide E

Details

• Internal ID: f4e95b68-fdce-4f2c-919c-02f79cad37db
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (4S,5aR)-4-hydroxy-4,7,7-trimethyl-3,5,5a,6-tetrahydrocyclopenta[g][2]benzofuran-1-one
• InChI: InChI=1S/C14H18O3/c1-13(2)4-8-5-14(3,16)10-7-17-12(15)11(10)9(8)6-13/h6,8,16H,4-5,7H2,1-3H3/t8-,14+/m1/s1
• InChI Key: BKWDAGVLBIHJQD-CLAHSXSESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₃
• Molecular Weight: 234.29 g/mol
• Exact Mass: 234.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.97
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.8286	82.86%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7455	74.55%
OATP2B1 inhibitior	-	0.8509	85.09%
OATP1B1 inhibitior	+	0.9538	95.38%
OATP1B3 inhibitior	+	0.9665	96.65%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6838	68.38%
P-glycoprotein inhibitior	-	0.9221	92.21%
P-glycoprotein substrate	-	0.8517	85.17%
CYP3A4 substrate	+	0.5254	52.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8914	89.14%
CYP3A4 inhibition	-	0.8799	87.99%
CYP2C9 inhibition	-	0.7717	77.17%
CYP2C19 inhibition	-	0.7972	79.72%
CYP2D6 inhibition	-	0.9355	93.55%
CYP1A2 inhibition	-	0.7115	71.15%
CYP2C8 inhibition	-	0.9807	98.07%
CYP inhibitory promiscuity	-	0.8874	88.74%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4908	49.08%
Eye corrosion	-	0.9763	97.63%
Eye irritation	-	0.5106	51.06%
Skin irritation	-	0.6018	60.18%
Skin corrosion	-	0.9228	92.28%
Ames mutagenesis	+	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6880	68.80%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.7377	73.77%
skin sensitisation	-	0.6925	69.25%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.7546	75.46%
Acute Oral Toxicity (c)	III	0.5650	56.50%
Estrogen receptor binding	+	0.5922	59.22%
Androgen receptor binding	+	0.6112	61.12%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.6524	65.24%
Aromatase binding	-	0.8817	88.17%
PPAR gamma	-	0.5569	55.69%
Honey bee toxicity	-	0.9424	94.24%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9609	96.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	92.81%	92.51%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.96%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.43%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.86%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.74%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.02%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.68%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.22%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.09%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.44%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.96%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.94%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57404421
• LOTUS: LTS0140164
• wikiData: Q75065554