Stilbostemin D

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	6de89a3b-aa13-4699-9a92-8a6c314720f6
Taxonomy	Phenylpropanoids and polyketides > Stilbenes
IUPAC Name	5-[2-(2-methoxyphenyl)ethyl]-2-methylbenzene-1,3-diol
SMILES (Canonical)	CC1=C(C=C(C=C1O)CCC2=CC=CC=C2OC)O
SMILES (Isomeric)	CC1=C(C=C(C=C1O)CCC2=CC=CC=C2OC)O
InChI	InChI=1S/C16H18O3/c1-11-14(17)9-12(10-15(11)18)7-8-13-5-3-4-6-16(13)19-2/h3-6,9-10,17-18H,7-8H2,1-2H3
InChI Key	LLRJCKLNDNKRTF-UHFFFAOYSA-N
Popularity	6 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₆H₁₈O₃
Molecular Weight	258.31 g/mol
Exact Mass	258.125594432 g/mol
Topological Polar Surface Area (TPSA)	49.70 Å²
XlogP	4.30
Atomic LogP (AlogP)	3.20
H-Bond Acceptor	3
H-Bond Donor	2
Rotatable Bonds	4

Synonyms

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162411-68-9

5-(2-(2-methoxyphenyl)ethyl)-2-methylbenzene-1,3-diol

5-[2-(2-methoxyphenyl)ethyl]-2-methylbenzene-1,3-diol

RefChem:185780

5-(2-Methoxyphenethyl)-2-methylbenzene-1,3-diol

CHEMBL462852

DTXSID701317433

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9493	94.93%
Caco-2	+	0.9141	91.41%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8908	89.08%
OATP2B1 inhibitior	-	0.8447	84.47%
OATP1B1 inhibitior	+	0.9206	92.06%
OATP1B3 inhibitior	+	0.9404	94.04%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6719	67.19%
P-glycoprotein inhibitior	-	0.8949	89.49%
P-glycoprotein substrate	-	0.7323	73.23%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5890	58.90%
CYP2D6 substrate	+	0.4683	46.83%
CYP3A4 inhibition	-	0.7215	72.15%
CYP2C9 inhibition	+	0.6901	69.01%
CYP2C19 inhibition	+	0.8812	88.12%
CYP2D6 inhibition	-	0.7236	72.36%
CYP1A2 inhibition	+	0.7931	79.31%
CYP2C8 inhibition	+	0.6234	62.34%
CYP inhibitory promiscuity	+	0.8847	88.47%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7334	73.34%
Carcinogenicity (trinary)	Non-required	0.6807	68.07%
Eye corrosion	-	0.9421	94.21%
Eye irritation	+	0.5407	54.07%
Skin irritation	-	0.6783	67.83%
Skin corrosion	-	0.6498	64.98%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8132	81.32%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.6094	60.94%
skin sensitisation	-	0.7300	73.00%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.7212	72.12%
Acute Oral Toxicity (c)	III	0.6944	69.44%
Estrogen receptor binding	+	0.7954	79.54%
Androgen receptor binding	+	0.6438	64.38%
Thyroid receptor binding	+	0.7111	71.11%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.5573	55.73%
PPAR gamma	+	0.6432	64.32%
Honey bee toxicity	-	0.8820	88.20%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.7100	71.00%
Fish aquatic toxicity	+	0.9120	91.20%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	96.72%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.07%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.47%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.06%	96.09%
CHEMBL2535	P11166	Glucose transporter	90.08%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.07%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.69%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.33%	96.95%
CHEMBL1255126	O15151	Protein Mdm4	86.17%	90.20%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.65%	95.50%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.60%	93.99%
CHEMBL4208	P20618	Proteasome component C5	84.40%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.24%	99.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.12%	89.62%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.34%	92.62%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.42%	90.24%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.