Flavipesin B

Details

• Internal ID: 834d4375-a46b-4c8e-bb67-6222b882af17
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: methyl (2R)-2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate
• SMILES (Canonical): COC(=O)C1(C(=C(C(=O)O1)O)C2=CC=CC=C2)CC3=CC=CC=C3
• SMILES (Isomeric): COC(=O)[C@]1(C(=C(C(=O)O1)O)C2=CC=CC=C2)CC3=CC=CC=C3
• InChI: InChI=1S/C19H16O5/c1-23-18(22)19(12-13-8-4-2-5-9-13)15(16(20)17(21)24-19)14-10-6-3-7-11-14/h2-11,20H,12H2,1H3/t19-/m1/s1
• InChI Key: ZBPZVOKACTVJJJ-LJQANCHMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆O₅
• Molecular Weight: 324.30 g/mol
• Exact Mass: 324.09977361 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.67
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• CHEMBL3753427
• DTXSID801129259
• Methyl (2R)-2,5-dihydro-4-hydroxy-5-oxo-3-phenyl-2-(phenylmethyl)-2-furancarboxylate
• 1638621-98-3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9533	95.33%
Caco-2	+	0.6408	64.08%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8286	82.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9014	90.14%
OATP1B3 inhibitior	+	0.8928	89.28%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7406	74.06%
P-glycoprotein inhibitior	-	0.7926	79.26%
P-glycoprotein substrate	-	0.8868	88.68%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8590	85.90%
CYP3A4 inhibition	-	0.7462	74.62%
CYP2C9 inhibition	+	0.5571	55.71%
CYP2C19 inhibition	-	0.5367	53.67%
CYP2D6 inhibition	-	0.9387	93.87%
CYP1A2 inhibition	-	0.7898	78.98%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.6860	68.60%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8982	89.82%
Carcinogenicity (trinary)	Danger	0.5413	54.13%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.6127	61.27%
Skin irritation	-	0.7695	76.95%
Skin corrosion	-	0.9452	94.52%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6776	67.76%
Micronuclear	+	0.6559	65.59%
Hepatotoxicity	+	0.6104	61.04%
skin sensitisation	-	0.8011	80.11%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5877	58.77%
Estrogen receptor binding	+	0.6405	64.05%
Androgen receptor binding	+	0.6469	64.69%
Thyroid receptor binding	-	0.6236	62.36%
Glucocorticoid receptor binding	+	0.6028	60.28%
Aromatase binding	+	0.6522	65.22%
PPAR gamma	+	0.6740	67.40%
Honey bee toxicity	-	0.9141	91.41%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9723	97.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.72%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.12%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.64%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	93.85%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.68%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.29%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.16%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.84%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.84%	99.17%
CHEMBL5028	O14672	ADAM10	82.81%	97.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.32%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	81.09%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 127035651
• LOTUS: LTS0005640
• wikiData: Q75059931