3-Methylgigantol

Details

• Internal ID: 58707c80-1a55-449a-b596-4a7c2af6040e
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 5-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxy-3-methylphenol
• InChI: InChI=1S/C17H20O4/c1-11-6-12(9-16(19)17(11)21-3)4-5-13-7-14(18)10-15(8-13)20-2/h6-10,18-19H,4-5H2,1-3H3
• InChI Key: WGIRILCEBXMODS-UHFFFAOYSA-N
• Popularity: 1 reference 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

• CHEMBL481834

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9201	92.01%
Caco-2	+	0.9419	94.19%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8699	86.99%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.9220	92.20%
OATP1B3 inhibitior	+	0.8897	88.97%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.5970	59.70%
P-glycoprotein inhibitior	-	0.7203	72.03%
P-glycoprotein substrate	-	0.8768	87.68%
CYP3A4 substrate	-	0.5461	54.61%
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	-	0.5622	56.22%
CYP inhibitory promiscuity	+	0.7437	74.37%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6843	68.43%
Carcinogenicity (trinary)	Non-required	0.6482	64.82%
Eye corrosion	-	0.9737	97.37%
Eye irritation	+	0.7078	70.78%
Skin irritation	-	0.7768	77.68%
Skin corrosion	-	0.9152	91.52%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8271	82.71%
Micronuclear	-	0.7041	70.41%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.8390	83.90%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.7810	78.10%
Acute Oral Toxicity (c)	III	0.6946	69.46%
Estrogen receptor binding	+	0.7933	79.33%
Androgen receptor binding	-	0.6560	65.60%
Thyroid receptor binding	+	0.6653	66.53%
Glucocorticoid receptor binding	+	0.5631	56.31%
Aromatase binding	-	0.4930	49.30%
PPAR gamma	+	0.6470	64.70%
Honey bee toxicity	-	0.8957	89.57%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
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	95.46%	91.11%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	93.76%	92.68%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.52%	99.15%
CHEMBL4208	P20618	Proteasome component C5	91.82%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.46%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.71%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.02%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.44%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.07%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.67%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.61%	86.33%
CHEMBL2535	P11166	Glucose transporter	83.51%	98.75%
CHEMBL4581	P52732	Kinesin-like protein 1	83.18%	93.18%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.10%	86.92%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.44%	96.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.41%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.00%	95.56%

Plants that contains it

• Dendrobium xantholeucum

Cross-Links

• PubChem: 44575341
• LOTUS: LTS0100559
• wikiData: Q105304538