Stilbostemin G

Details

• Internal ID: 7233c643-4838-4eeb-ad81-968f70052482
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 5-[2-(3-hydroxy-2-methoxyphenyl)ethyl]-3-methoxy-2-methylphenol
• InChI: InChI=1S/C17H20O4/c1-11-15(19)9-12(10-16(11)20-2)7-8-13-5-4-6-14(18)17(13)21-3/h4-6,9-10,18-19H,7-8H2,1-3H3
• InChI Key: DDKZTACJHBROQB-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₄
• Molecular Weight: 288.34 g/mol
• Exact Mass: 288.13615911 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.21
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• CHEMBL481450

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9201	92.01%
Caco-2	+	0.9355	93.55%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8699	86.99%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.9266	92.66%
OATP1B3 inhibitior	+	0.8897	88.97%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6023	60.23%
P-glycoprotein inhibitior	-	0.8043	80.43%
P-glycoprotein substrate	-	0.6531	65.31%
CYP3A4 substrate	+	0.5548	55.48%
CYP2C9 substrate	-	0.5890	58.90%
CYP2D6 substrate	+	0.4683	46.83%
CYP3A4 inhibition	-	0.8421	84.21%
CYP2C9 inhibition	-	0.5211	52.11%
CYP2C19 inhibition	+	0.8063	80.63%
CYP2D6 inhibition	-	0.7651	76.51%
CYP1A2 inhibition	+	0.6797	67.97%
CYP2C8 inhibition	+	0.7290	72.90%
CYP inhibitory promiscuity	+	0.7437	74.37%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6843	68.43%
Carcinogenicity (trinary)	Non-required	0.6482	64.82%
Eye corrosion	-	0.9737	97.37%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.7768	77.68%
Skin corrosion	-	0.9152	91.52%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8278	82.78%
Micronuclear	-	0.7041	70.41%
Hepatotoxicity	-	0.5594	55.94%
skin sensitisation	-	0.8390	83.90%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.8087	80.87%
Acute Oral Toxicity (c)	III	0.6946	69.46%
Estrogen receptor binding	+	0.8350	83.50%
Androgen receptor binding	-	0.5244	52.44%
Thyroid receptor binding	+	0.7540	75.40%
Glucocorticoid receptor binding	+	0.6466	64.66%
Aromatase binding	+	0.7128	71.28%
PPAR gamma	+	0.6019	60.19%
Honey bee toxicity	-	0.9084	90.84%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9239	92.39%

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	95.32%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.81%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.70%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.72%	86.33%
CHEMBL2535	P11166	Glucose transporter	92.36%	98.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.84%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.22%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.53%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.90%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.77%	94.00%
CHEMBL1255126	O15151	Protein Mdm4	87.03%	90.20%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.91%	92.62%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.11%	96.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.85%	90.24%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	82.41%	96.09%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	82.14%	94.03%
CHEMBL4208	P20618	Proteasome component C5	82.11%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	81.65%	94.73%

Plants that contains it

• Stemona pierrei

Cross-Links

• PubChem: 11254745
• LOTUS: LTS0271908
• wikiData: Q104976477