Sinopestalotiollide A

Details

• Internal ID: 6750ee91-475e-4eee-bed7-b5ec0ed600da
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
• IUPAC Name: 6-hydroxy-2-(1-hydroxy-3-methylbut-3-en-2-yl)-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one
• InChI: InChI=1S/C21H22O6/c1-11(2)15(9-22)14-5-6-17-18(20(14)25-4)21(24)26-10-13-7-12(3)8-16(23)19(13)27-17/h5-8,15,22-23H,1,9-10H2,2-4H3
• InChI Key: VGRRRJVTFBDYHR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₆
• Molecular Weight: 370.40 g/mol
• Exact Mass: 370.14163842 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.82
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• CHEMBL4208581

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9252	92.52%
Caco-2	+	0.5545	55.45%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5895	58.95%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9082	90.82%
OATP1B3 inhibitior	+	0.8960	89.60%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9083	90.83%
P-glycoprotein inhibitior	-	0.5118	51.18%
P-glycoprotein substrate	-	0.7850	78.50%
CYP3A4 substrate	+	0.6088	60.88%
CYP2C9 substrate	-	0.5987	59.87%
CYP2D6 substrate	-	0.8267	82.67%
CYP3A4 inhibition	-	0.7547	75.47%
CYP2C9 inhibition	-	0.6009	60.09%
CYP2C19 inhibition	+	0.5545	55.45%
CYP2D6 inhibition	-	0.8506	85.06%
CYP1A2 inhibition	-	0.6013	60.13%
CYP2C8 inhibition	-	0.5976	59.76%
CYP inhibitory promiscuity	+	0.6432	64.32%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6732	67.32%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.6553	65.53%
Skin irritation	-	0.7714	77.14%
Skin corrosion	-	0.9559	95.59%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5754	57.54%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.7371	73.71%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.5986	59.86%
Acute Oral Toxicity (c)	III	0.5111	51.11%
Estrogen receptor binding	+	0.7541	75.41%
Androgen receptor binding	+	0.7205	72.05%
Thyroid receptor binding	+	0.6207	62.07%
Glucocorticoid receptor binding	+	0.7861	78.61%
Aromatase binding	+	0.5512	55.12%
PPAR gamma	+	0.8434	84.34%
Honey bee toxicity	-	0.7515	75.15%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9903	99.03%

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	99.40%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.15%	95.56%
CHEMBL2581	P07339	Cathepsin D	96.98%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.94%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.96%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.61%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	90.85%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.56%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.04%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.73%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	87.03%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.50%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.30%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.64%	99.23%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.84%	94.80%
CHEMBL2535	P11166	Glucose transporter	82.16%	98.75%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.24%	97.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145966796
• LOTUS: LTS0184905
• wikiData: Q105285982