Spiromastol K

Details

• Internal ID: 4dd1d4bb-e728-485c-9a7d-b2dfbd5f4a30
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 2-(2,4-dihydroxy-6-propylbenzoyl)oxy-4-hydroxy-6-propylbenzoic acid
• InChI: InChI=1S/C20H22O7/c1-3-5-11-7-13(21)9-15(23)17(11)20(26)27-16-10-14(22)8-12(6-4-2)18(16)19(24)25/h7-10,21-23H,3-6H2,1-2H3,(H,24,25)
• InChI Key: GYELDYQMOAGWNV-UHFFFAOYSA-N
• Popularity: 0 references 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: 5.00
• Atomic LogP (AlogP): 3.63
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

• 2-(2,4-dihydroxy-6-propylbenzoyl)oxy-4-hydroxy-6-propylbenzoic acid
• RefChem:184919
• 2-(2,4-Dihydroxy-6-propylbenzoyloxy)-4-hydroxy-6-propylbenzoate
• CHEBI:216246

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8831	88.31%
Caco-2	-	0.5611	56.11%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.9122	91.22%
OATP2B1 inhibitior	+	0.5710	57.10%
OATP1B1 inhibitior	+	0.9360	93.60%
OATP1B3 inhibitior	+	0.9141	91.41%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6037	60.37%
P-glycoprotein inhibitior	-	0.7195	71.95%
P-glycoprotein substrate	-	0.8336	83.36%
CYP3A4 substrate	-	0.5836	58.36%
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	+	0.6541	65.41%
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	+	0.5935	59.35%
Skin irritation	-	0.8096	80.96%
Skin corrosion	-	0.8077	80.77%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4663	46.63%
Micronuclear	-	0.6241	62.41%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.8780	87.80%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.5345	53.45%
Acute Oral Toxicity (c)	III	0.5363	53.63%
Estrogen receptor binding	+	0.8330	83.30%
Androgen receptor binding	+	0.6483	64.83%
Thyroid receptor binding	-	0.6209	62.09%
Glucocorticoid receptor binding	+	0.6875	68.75%
Aromatase binding	+	0.6889	68.89%
PPAR gamma	+	0.7588	75.88%
Honey bee toxicity	-	0.8559	85.59%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9968	99.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.99%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.28%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.70%	95.17%
CHEMBL3194	P02766	Transthyretin	92.31%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.30%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.03%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.20%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.48%	91.11%
CHEMBL4208	P20618	Proteasome component C5	85.41%	90.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	85.26%	94.42%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.25%	95.50%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	82.62%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	82.39%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.37%	97.21%
CHEMBL2535	P11166	Glucose transporter	81.31%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587349
• LOTUS: LTS0100253
• wikiData: Q77564008