Fornicin B

Details

• Internal ID: 2ffd1f55-092c-43dc-8aac-5dc164a59208
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxyfuran-2-one
• InChI: InChI=1S/C22H28O5/c1-15(2)7-5-8-16(3)9-6-10-17-14-22(26-4,27-21(17)25)19-13-18(23)11-12-20(19)24/h7,9,11-14,23-24H,5-6,8,10H2,1-4H3/b16-9+
• InChI Key: FCRKCTMVNYZRSA-CXUHLZMHSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₅
• Molecular Weight: 372.50 g/mol
• Exact Mass: 372.19367399 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.85
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

• CHEMBL469614
• SCHEMBL18197499
• 5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxyfuran-2-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9829	98.29%
Caco-2	-	0.5543	55.43%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8483	84.83%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.8438	84.38%
OATP1B3 inhibitior	+	0.8805	88.05%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9496	94.96%
P-glycoprotein inhibitior	+	0.6855	68.55%
P-glycoprotein substrate	-	0.7063	70.63%
CYP3A4 substrate	+	0.6204	62.04%
CYP2C9 substrate	-	0.6005	60.05%
CYP2D6 substrate	-	0.8432	84.32%
CYP3A4 inhibition	+	0.7151	71.51%
CYP2C9 inhibition	+	0.5708	57.08%
CYP2C19 inhibition	+	0.6850	68.50%
CYP2D6 inhibition	-	0.8749	87.49%
CYP1A2 inhibition	+	0.6461	64.61%
CYP2C8 inhibition	+	0.5388	53.88%
CYP inhibitory promiscuity	+	0.7344	73.44%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8439	84.39%
Carcinogenicity (trinary)	Non-required	0.6314	63.14%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.7902	79.02%
Skin irritation	-	0.7655	76.55%
Skin corrosion	-	0.9670	96.70%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4173	41.73%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.5282	52.82%
skin sensitisation	-	0.7667	76.67%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.5915	59.15%
Acute Oral Toxicity (c)	II	0.3743	37.43%
Estrogen receptor binding	+	0.8546	85.46%
Androgen receptor binding	+	0.6995	69.95%
Thyroid receptor binding	+	0.7213	72.13%
Glucocorticoid receptor binding	+	0.8171	81.71%
Aromatase binding	+	0.6821	68.21%
PPAR gamma	+	0.6707	67.07%
Honey bee toxicity	-	0.7927	79.27%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	99.59%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.52%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.42%	86.33%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.88%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	92.63%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.46%	94.45%
CHEMBL4208	P20618	Proteasome component C5	89.60%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.39%	95.56%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.19%	93.10%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.85%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.66%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.77%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.82%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16086600
• LOTUS: LTS0042281
• wikiData: Q77516763