Sterenin F

Details

• Internal ID: e9f0122c-fe32-474f-8559-2770361d986c
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: methyl 4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methyl-3-(3-methylbut-2-enyl)benzoate
• InChI: InChI=1S/C22H24O7/c1-11(2)6-7-15-17(9-13(4)19(20(15)25)21(26)28-5)29-22(27)18-12(3)8-14(23)10-16(18)24/h6,8-10,23-25H,7H2,1-5H3
• InChI Key: BYLVJFILUIVPAV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄O₇
• Molecular Weight: 400.40 g/mol
• Exact Mass: 400.15220310 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 3.93
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9869	98.69%
Caco-2	+	0.7032	70.32%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7840	78.40%
OATP2B1 inhibitior	-	0.7139	71.39%
OATP1B1 inhibitior	+	0.9089	90.89%
OATP1B3 inhibitior	-	0.2537	25.37%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.4737	47.37%
P-glycoprotein substrate	-	0.7224	72.24%
CYP3A4 substrate	+	0.5672	56.72%
CYP2C9 substrate	-	0.6101	61.01%
CYP2D6 substrate	-	0.8550	85.50%
CYP3A4 inhibition	-	0.8584	85.84%
CYP2C9 inhibition	+	0.7546	75.46%
CYP2C19 inhibition	+	0.7750	77.50%
CYP2D6 inhibition	-	0.7416	74.16%
CYP1A2 inhibition	+	0.6772	67.72%
CYP2C8 inhibition	+	0.6553	65.53%
CYP inhibitory promiscuity	+	0.6639	66.39%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7553	75.53%
Carcinogenicity (trinary)	Non-required	0.7236	72.36%
Eye corrosion	-	0.9922	99.22%
Eye irritation	+	0.5965	59.65%
Skin irritation	-	0.8247	82.47%
Skin corrosion	-	0.9577	95.77%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3596	35.96%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.7481	74.81%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6796	67.96%
Acute Oral Toxicity (c)	III	0.5323	53.23%
Estrogen receptor binding	+	0.9340	93.40%
Androgen receptor binding	+	0.6248	62.48%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7571	75.71%
Aromatase binding	+	0.6319	63.19%
PPAR gamma	+	0.7549	75.49%
Honey bee toxicity	-	0.7538	75.38%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
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	97.94%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.77%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	92.63%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.08%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.32%	97.21%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.22%	95.17%
CHEMBL2581	P07339	Cathepsin D	89.62%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.33%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.67%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.63%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.61%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.39%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.71%	86.33%
CHEMBL3194	P02766	Transthyretin	84.09%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.63%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.62%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 77461064
• LOTUS: LTS0087179
• wikiData: Q103817131