Flavipesin A

Details

• Internal ID: a0c3c103-1b9e-4f0d-8b5e-cd23a2ca3e81
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: propyl (2R)-2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate
• SMILES (Canonical): CCCOC(=O)C1(C(=C(C(=O)O1)O)C2=CC=CC=C2)CC3=CC=CC=C3
• SMILES (Isomeric): CCCOC(=O)[C@]1(C(=C(C(=O)O1)O)C2=CC=CC=C2)CC3=CC=CC=C3
• InChI: InChI=1S/C21H20O5/c1-2-13-25-20(24)21(14-15-9-5-3-6-10-15)17(18(22)19(23)26-21)16-11-7-4-8-12-16/h3-12,22H,2,13-14H2,1H3/t21-/m1/s1
• InChI Key: BIABXOXBQYCKHQ-OAQYLSRUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₀O₅
• Molecular Weight: 352.40 g/mol
• Exact Mass: 352.13107373 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.45
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9762	97.62%
Caco-2	+	0.5717	57.17%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8697	86.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8832	88.32%
OATP1B3 inhibitior	+	0.9112	91.12%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.6967	69.67%
P-glycoprotein inhibitior	-	0.4425	44.25%
P-glycoprotein substrate	-	0.8712	87.12%
CYP3A4 substrate	+	0.5057	50.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8797	87.97%
CYP3A4 inhibition	-	0.8334	83.34%
CYP2C9 inhibition	+	0.5222	52.22%
CYP2C19 inhibition	-	0.6281	62.81%
CYP2D6 inhibition	-	0.9186	91.86%
CYP1A2 inhibition	-	0.7030	70.30%
CYP2C8 inhibition	+	0.6334	63.34%
CYP inhibitory promiscuity	+	0.5766	57.66%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8943	89.43%
Carcinogenicity (trinary)	Non-required	0.5303	53.03%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.7183	71.83%
Skin irritation	-	0.7445	74.45%
Skin corrosion	-	0.9529	95.29%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5828	58.28%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.8729	87.29%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.4738	47.38%
Acute Oral Toxicity (c)	III	0.6330	63.30%
Estrogen receptor binding	+	0.5699	56.99%
Androgen receptor binding	+	0.7073	70.73%
Thyroid receptor binding	-	0.6582	65.82%
Glucocorticoid receptor binding	+	0.6085	60.85%
Aromatase binding	+	0.6449	64.49%
PPAR gamma	+	0.5418	54.18%
Honey bee toxicity	-	0.9421	94.21%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9950	99.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.60%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	96.96%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.42%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.02%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.96%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.82%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.27%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.67%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.91%	94.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.49%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586455
• LOTUS: LTS0037021
• wikiData: Q77506794