3-Methoxy-2-methyl-5-tricosylphenol

Details

• Internal ID: 63186568-1ec5-46e8-b98a-a9b6c01b40a6
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 3-methoxy-2-methyl-5-tricosylphenol
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCCCCCC1=CC(=C(C(=C1)OC)C)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCCCCCC1=CC(=C(C(=C1)OC)C)O
• InChI: InChI=1S/C31H56O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28(2)31(27-29)33-3/h26-27,32H,4-25H2,1-3H3
• InChI Key: LGKWNSHGSZBXLH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₆O₂
• Molecular Weight: 460.80 g/mol
• Exact Mass: 460.42803102 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 14.10
• Atomic LogP (AlogP): 10.46
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 23

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	-	0.5769	57.69%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8208	82.08%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.8536	85.36%
OATP1B3 inhibitior	+	0.9354	93.54%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7060	70.60%
P-glycoprotein inhibitior	-	0.4574	45.74%
P-glycoprotein substrate	-	0.6943	69.43%
CYP3A4 substrate	+	0.5228	52.28%
CYP2C9 substrate	-	0.5890	58.90%
CYP2D6 substrate	+	0.4683	46.83%
CYP3A4 inhibition	-	0.7812	78.12%
CYP2C9 inhibition	-	0.8074	80.74%
CYP2C19 inhibition	+	0.5423	54.23%
CYP2D6 inhibition	-	0.8143	81.43%
CYP1A2 inhibition	+	0.6942	69.42%
CYP2C8 inhibition	+	0.7828	78.28%
CYP inhibitory promiscuity	-	0.5648	56.48%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6532	65.32%
Carcinogenicity (trinary)	Non-required	0.6947	69.47%
Eye corrosion	-	0.7705	77.05%
Eye irritation	-	0.5952	59.52%
Skin irritation	-	0.6041	60.41%
Skin corrosion	-	0.6075	60.75%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5511	55.11%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6842	68.42%
skin sensitisation	+	0.6448	64.48%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.6257	62.57%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	-	0.7219	72.19%
Acute Oral Toxicity (c)	III	0.6106	61.06%
Estrogen receptor binding	+	0.6336	63.36%
Androgen receptor binding	+	0.5313	53.13%
Thyroid receptor binding	-	0.5534	55.34%
Glucocorticoid receptor binding	-	0.6563	65.63%
Aromatase binding	-	0.5478	54.78%
PPAR gamma	+	0.6392	63.92%
Honey bee toxicity	-	0.9705	97.05%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.7995	79.95%
Fish aquatic toxicity	+	0.9854	98.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.63%	92.08%
CHEMBL2581	P07339	Cathepsin D	96.04%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.77%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.70%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.19%	91.11%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	91.74%	92.68%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.51%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.32%	86.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.17%	100.00%
CHEMBL240	Q12809	HERG	85.69%	89.76%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.60%	95.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.46%	97.21%
CHEMBL230	P35354	Cyclooxygenase-2	84.40%	89.63%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.99%	95.89%
CHEMBL2535	P11166	Glucose transporter	80.74%	98.75%

Plants that contains it

• Aframomum alboviolaceum
• Cichorium spinosum
• Liatris spicata

Cross-Links

• PubChem: 86213878
• NPASS: NPC143598
• LOTUS: LTS0185929
• wikiData: Q105151436