Phomosine E

Details

• Internal ID: 2c2569f8-5c1e-4e1d-9365-09ac2085ff5a
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: methyl 2,4-dihydroxy-5-[3-hydroxy-2-(methoxymethoxymethyl)-5-methylphenoxy]-3,6-dimethylbenzoate
• InChI: InChI=1S/C20H24O8/c1-10-6-14(21)13(8-27-9-25-4)15(7-10)28-19-11(2)16(20(24)26-5)17(22)12(3)18(19)23/h6-7,21-23H,8-9H2,1-5H3
• InChI Key: HIHMFZVTAJBXCV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₈
• Molecular Weight: 392.40 g/mol
• Exact Mass: 392.14711772 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.43
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9234	92.34%
Caco-2	+	0.7599	75.99%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7638	76.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7847	78.47%
OATP1B3 inhibitior	+	0.8712	87.12%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7981	79.81%
P-glycoprotein inhibitior	-	0.5424	54.24%
P-glycoprotein substrate	-	0.7452	74.52%
CYP3A4 substrate	+	0.5893	58.93%
CYP2C9 substrate	-	0.7974	79.74%
CYP2D6 substrate	-	0.8771	87.71%
CYP3A4 inhibition	-	0.7696	76.96%
CYP2C9 inhibition	-	0.7271	72.71%
CYP2C19 inhibition	-	0.8342	83.42%
CYP2D6 inhibition	-	0.8807	88.07%
CYP1A2 inhibition	-	0.7352	73.52%
CYP2C8 inhibition	+	0.6646	66.46%
CYP inhibitory promiscuity	-	0.6764	67.64%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8223	82.23%
Carcinogenicity (trinary)	Non-required	0.6510	65.10%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.6321	63.21%
Skin irritation	-	0.8667	86.67%
Skin corrosion	-	0.9698	96.98%
Ames mutagenesis	-	0.5328	53.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.4139	41.39%
Micronuclear	-	0.5526	55.26%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.7762	77.62%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5275	52.75%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.4857	48.57%
Acute Oral Toxicity (c)	III	0.7327	73.27%
Estrogen receptor binding	+	0.8981	89.81%
Androgen receptor binding	+	0.6053	60.53%
Thyroid receptor binding	+	0.6751	67.51%
Glucocorticoid receptor binding	+	0.8016	80.16%
Aromatase binding	+	0.7395	73.95%
PPAR gamma	+	0.7743	77.43%
Honey bee toxicity	-	0.9046	90.46%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9716	97.16%

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	93.75%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.62%	96.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.94%	95.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.87%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.76%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	89.92%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	89.80%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.91%	99.15%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.30%	97.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.62%	94.00%
CHEMBL2581	P07339	Cathepsin D	86.03%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.74%	85.14%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.79%	94.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.21%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587844
• LOTUS: LTS0007053
• wikiData: Q77625181