Spiromastol J

Details

• Internal ID: ea027368-00c4-4939-94ce-4c5378251ef9
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 4-(2,4-dihydroxy-6-propylbenzoyl)oxy-2-hydroxy-6-propylbenzoic acid
• InChI: InChI=1S/C20H22O7/c1-3-5-11-7-13(21)9-15(22)18(11)20(26)27-14-8-12(6-4-2)17(19(24)25)16(23)10-14/h7-10,21-23H,3-6H2,1-2H3,(H,24,25)
• InChI Key: KDWGMSJHASISHI-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₇
• Molecular Weight: 374.40 g/mol
• Exact Mass: 374.13655304 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 3.63
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

• Spiromastol J
• 64756-85-0
• SCHEMBL9057665
• BDBM50268459
• 2,4-Dihydroxy-6-propylbenzoic acid(4-carboxy-3-hydroxy-5-propylphenyl)ester

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8831	88.31%
Caco-2	-	0.5311	53.11%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.9122	91.22%
OATP2B1 inhibitior	-	0.5653	56.53%
OATP1B1 inhibitior	+	0.9347	93.47%
OATP1B3 inhibitior	+	0.9141	91.41%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6363	63.63%
P-glycoprotein inhibitior	-	0.7412	74.12%
P-glycoprotein substrate	-	0.8765	87.65%
CYP3A4 substrate	-	0.5757	57.57%
CYP2C9 substrate	+	0.5523	55.23%
CYP2D6 substrate	-	0.8975	89.75%
CYP3A4 inhibition	-	0.7436	74.36%
CYP2C9 inhibition	+	0.8231	82.31%
CYP2C19 inhibition	+	0.5569	55.69%
CYP2D6 inhibition	-	0.7702	77.02%
CYP1A2 inhibition	+	0.5729	57.29%
CYP2C8 inhibition	+	0.5563	55.63%
CYP inhibitory promiscuity	+	0.5337	53.37%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7688	76.88%
Carcinogenicity (trinary)	Non-required	0.7349	73.49%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.5449	54.49%
Skin irritation	-	0.8096	80.96%
Skin corrosion	-	0.8077	80.77%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3850	38.50%
Micronuclear	-	0.6241	62.41%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8780	87.80%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.6718	67.18%
Acute Oral Toxicity (c)	III	0.5363	53.63%
Estrogen receptor binding	+	0.8975	89.75%
Androgen receptor binding	+	0.6393	63.93%
Thyroid receptor binding	-	0.6345	63.45%
Glucocorticoid receptor binding	+	0.7352	73.52%
Aromatase binding	+	0.6705	67.05%
PPAR gamma	+	0.8115	81.15%
Honey bee toxicity	-	0.8374	83.74%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9968	99.68%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	510 nM; 170 nM	IC50; IC50	via Super-PRED; via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.28%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.03%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.46%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.40%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.75%	91.11%
CHEMBL3194	P02766	Transthyretin	89.19%	90.71%
CHEMBL4208	P20618	Proteasome component C5	88.86%	90.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	86.56%	96.12%
CHEMBL3401	O75469	Pregnane X receptor	86.27%	94.73%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	85.53%	94.42%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.73%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 67762287
• LOTUS: LTS0266323
• wikiData: Q77509079