Sterin A

Details

• Internal ID: 2c46b3b8-d1c1-4f43-a4ed-f8d91165784e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 2-(2,2-dimethylchromen-6-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol
• InChI: InChI=1S/C16H20O6/c1-16(2)6-5-9-7-10(3-4-11(9)22-16)20-15-14(19)13(18)12(8-17)21-15/h3-7,12-15,17-19H,8H2,1-2H3
• InChI Key: VWBXKUAVNIEMKH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₆
• Molecular Weight: 308.33 g/mol
• Exact Mass: 308.12598835 g/mol
• Topological Polar Surface Area (TPSA): 88.40 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 0.69
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• 2-(2,2-dimethylchromen-6-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol
• RefChem:185690
• 420833-98-3
• CHEBI:218146

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6918	69.18%
Caco-2	-	0.6264	62.64%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7245	72.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9285	92.85%
OATP1B3 inhibitior	+	0.9565	95.65%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8250	82.50%
P-glycoprotein inhibitior	-	0.9184	91.84%
P-glycoprotein substrate	-	0.8850	88.50%
CYP3A4 substrate	+	0.5883	58.83%
CYP2C9 substrate	-	0.6360	63.60%
CYP2D6 substrate	-	0.8057	80.57%
CYP3A4 inhibition	-	0.8466	84.66%
CYP2C9 inhibition	-	0.8094	80.94%
CYP2C19 inhibition	-	0.7165	71.65%
CYP2D6 inhibition	-	0.8426	84.26%
CYP1A2 inhibition	-	0.7050	70.50%
CYP2C8 inhibition	-	0.6292	62.92%
CYP inhibitory promiscuity	+	0.5609	56.09%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5278	52.78%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.8868	88.68%
Skin irritation	-	0.8015	80.15%
Skin corrosion	-	0.9295	92.95%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5146	51.46%
Micronuclear	-	0.5341	53.41%
Hepatotoxicity	-	0.7676	76.76%
skin sensitisation	-	0.7983	79.83%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.5976	59.76%
Acute Oral Toxicity (c)	III	0.6067	60.67%
Estrogen receptor binding	+	0.7326	73.26%
Androgen receptor binding	-	0.6881	68.81%
Thyroid receptor binding	-	0.5459	54.59%
Glucocorticoid receptor binding	-	0.4896	48.96%
Aromatase binding	+	0.5546	55.46%
PPAR gamma	+	0.5798	57.98%
Honey bee toxicity	-	0.8771	87.71%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6350	63.50%
Fish aquatic toxicity	+	0.8812	88.12%

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	98.94%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.94%	96.09%
CHEMBL4208	P20618	Proteasome component C5	92.64%	90.00%
CHEMBL2581	P07339	Cathepsin D	90.71%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	90.64%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.80%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.15%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.83%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.73%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.80%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.20%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	84.54%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.82%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	82.76%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.63%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.10%	86.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101163640
• LOTUS: LTS0040308
• wikiData: Q104199836