Sterenin E

Details

• Internal ID: 7d5f342a-cb86-4ba8-9c33-d34d0309811f
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methyl-3-(3-methylbut-2-enyl)benzoic acid
• InChI: InChI=1S/C21H22O7/c1-10(2)5-6-14-16(8-12(4)18(19(14)24)20(25)26)28-21(27)17-11(3)7-13(22)9-15(17)23/h5,7-9,22-24H,6H2,1-4H3,(H,25,26)
• InChI Key: JOVUJYNAMNTBJE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₇
• Molecular Weight: 386.40 g/mol
• Exact Mass: 386.13655304 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 3.85
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	+	0.5819	58.19%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8206	82.06%
OATP2B1 inhibitior	-	0.5649	56.49%
OATP1B1 inhibitior	+	0.9188	91.88%
OATP1B3 inhibitior	-	0.2278	22.78%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5256	52.56%
P-glycoprotein inhibitior	-	0.6904	69.04%
P-glycoprotein substrate	-	0.8473	84.73%
CYP3A4 substrate	+	0.5074	50.74%
CYP2C9 substrate	-	0.6103	61.03%
CYP2D6 substrate	-	0.8964	89.64%
CYP3A4 inhibition	-	0.8147	81.47%
CYP2C9 inhibition	+	0.8311	83.11%
CYP2C19 inhibition	+	0.8031	80.31%
CYP2D6 inhibition	-	0.7400	74.00%
CYP1A2 inhibition	+	0.7296	72.96%
CYP2C8 inhibition	+	0.6013	60.13%
CYP inhibitory promiscuity	+	0.7319	73.19%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7653	76.53%
Carcinogenicity (trinary)	Non-required	0.7232	72.32%
Eye corrosion	-	0.9934	99.34%
Eye irritation	+	0.6235	62.35%
Skin irritation	-	0.8190	81.90%
Skin corrosion	-	0.9463	94.63%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3901	39.01%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.6180	61.80%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7014	70.14%
Acute Oral Toxicity (c)	III	0.6225	62.25%
Estrogen receptor binding	+	0.9202	92.02%
Androgen receptor binding	+	0.6548	65.48%
Thyroid receptor binding	-	0.5231	52.31%
Glucocorticoid receptor binding	+	0.7423	74.23%
Aromatase binding	+	0.6075	60.75%
PPAR gamma	+	0.8145	81.45%
Honey bee toxicity	-	0.7888	78.88%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
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	95.26%	91.11%
CHEMBL3194	P02766	Transthyretin	93.55%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.79%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.57%	97.21%
CHEMBL2581	P07339	Cathepsin D	91.93%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.80%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.12%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.60%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.04%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.74%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.48%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.99%	96.09%
CHEMBL4208	P20618	Proteasome component C5	84.47%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.52%	89.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	83.37%	96.12%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.56%	94.42%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.16%	91.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 77461063
• LOTUS: LTS0058023
• wikiData: Q75059560