Fornicin A

Details

• Internal ID: d0d95e55-f892-4c0d-80ea-fb03d6346eeb
• Taxonomy: Benzenoids > Phenols > Benzenediols > Hydroquinones
• IUPAC Name: 2-(2,5-dihydroxyphenyl)-4-(4-methylpent-3-enyl)-2H-furan-5-one
• InChI: InChI=1S/C16H18O4/c1-10(2)4-3-5-11-8-15(20-16(11)19)13-9-12(17)6-7-14(13)18/h4,6-9,15,17-18H,3,5H2,1-2H3
• InChI Key: MUFBROGJHZSIKT-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₄
• Molecular Weight: 274.31 g/mol
• Exact Mass: 274.12050905 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.37
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• CHEMBL469400
• 2-(2,5-dihydroxyphenyl)-4-(4-methylpent-3-enyl)-2H-furan-5-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9907	99.07%
Caco-2	+	0.5235	52.35%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8712	87.12%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.8660	86.60%
OATP1B3 inhibitior	+	0.9281	92.81%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5050	50.50%
P-glycoprotein inhibitior	-	0.9236	92.36%
P-glycoprotein substrate	-	0.8116	81.16%
CYP3A4 substrate	+	0.5086	50.86%
CYP2C9 substrate	+	0.7770	77.70%
CYP2D6 substrate	-	0.8602	86.02%
CYP3A4 inhibition	-	0.5449	54.49%
CYP2C9 inhibition	+	0.7707	77.07%
CYP2C19 inhibition	+	0.7537	75.37%
CYP2D6 inhibition	-	0.8110	81.10%
CYP1A2 inhibition	+	0.7930	79.30%
CYP2C8 inhibition	-	0.7041	70.41%
CYP inhibitory promiscuity	+	0.8664	86.64%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8464	84.64%
Carcinogenicity (trinary)	Non-required	0.5690	56.90%
Eye corrosion	-	0.9765	97.65%
Eye irritation	+	0.5534	55.34%
Skin irritation	-	0.6436	64.36%
Skin corrosion	-	0.9019	90.19%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7521	75.21%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.5973	59.73%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.5964	59.64%
Acute Oral Toxicity (c)	III	0.5350	53.50%
Estrogen receptor binding	+	0.6696	66.96%
Androgen receptor binding	-	0.4872	48.72%
Thyroid receptor binding	+	0.5618	56.18%
Glucocorticoid receptor binding	+	0.6787	67.87%
Aromatase binding	+	0.6025	60.25%
PPAR gamma	+	0.7712	77.12%
Honey bee toxicity	-	0.8689	86.89%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9920	99.20%

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	98.92%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.13%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.27%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.73%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.29%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.79%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.22%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.45%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.30%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.19%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.20%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16086601
• LOTUS: LTS0071813
• wikiData: Q77378422