Phomosine F

Details

• Internal ID: 84de8a2c-1e77-4d36-bc97-2863f735c904
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: methyl 5-[2-(acetyloxymethyl)-3-hydroxy-5-methylphenoxy]-2,4-dihydroxy-3,6-dimethylbenzoate
• InChI: InChI=1S/C20H22O8/c1-9-6-14(22)13(8-27-12(4)21)15(7-9)28-19-10(2)16(20(25)26-5)17(23)11(3)18(19)24/h6-7,22-24H,8H2,1-5H3
• InChI Key: LYMCLDFTNVQAAY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₈
• Molecular Weight: 390.40 g/mol
• Exact Mass: 390.13146766 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.37
• H-Bond Acceptor: 8
• 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	+	0.9426	94.26%
Caco-2	+	0.5748	57.48%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7586	75.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7857	78.57%
OATP1B3 inhibitior	-	0.3685	36.85%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7897	78.97%
P-glycoprotein inhibitior	-	0.6052	60.52%
P-glycoprotein substrate	-	0.7608	76.08%
CYP3A4 substrate	+	0.5577	55.77%
CYP2C9 substrate	-	0.5804	58.04%
CYP2D6 substrate	-	0.8828	88.28%
CYP3A4 inhibition	-	0.8766	87.66%
CYP2C9 inhibition	-	0.6843	68.43%
CYP2C19 inhibition	-	0.8333	83.33%
CYP2D6 inhibition	-	0.8930	89.30%
CYP1A2 inhibition	-	0.6134	61.34%
CYP2C8 inhibition	+	0.6467	64.67%
CYP inhibitory promiscuity	-	0.7968	79.68%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8254	82.54%
Carcinogenicity (trinary)	Non-required	0.7801	78.01%
Eye corrosion	-	0.9907	99.07%
Eye irritation	+	0.5269	52.69%
Skin irritation	-	0.8442	84.42%
Skin corrosion	-	0.9673	96.73%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4084	40.84%
Micronuclear	-	0.5093	50.93%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8756	87.56%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.5503	55.03%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.7076	70.76%
Estrogen receptor binding	+	0.8805	88.05%
Androgen receptor binding	+	0.6361	63.61%
Thyroid receptor binding	+	0.5731	57.31%
Glucocorticoid receptor binding	+	0.8138	81.38%
Aromatase binding	+	0.6479	64.79%
PPAR gamma	+	0.7121	71.21%
Honey bee toxicity	-	0.8799	87.99%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9896	98.96%

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	95.18%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.68%	95.17%
CHEMBL1951	P21397	Monoamine oxidase A	91.35%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.31%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.20%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.84%	85.14%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.16%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.85%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	89.80%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.80%	99.15%
CHEMBL2581	P07339	Cathepsin D	87.02%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.31%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.47%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.83%	96.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.83%	91.07%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.03%	94.33%

Plants that contains it

• Adenocarpus foliolosus

Cross-Links

• PubChem: 11668245
• LOTUS: LTS0245589
• wikiData: Q77491169