2-Methoxy-3-nonylresorcinol

Details

• Internal ID: 2fa29000-7f9f-4d60-bf9f-8b96060e7ebb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 2-methoxy-1-nonylcyclohexa-3,5-diene-1,3-diol
• SMILES (Canonical): CCCCCCCCCC1(C=CC=C(C1OC)O)O
• SMILES (Isomeric): CCCCCCCCCC1(C=CC=C(C1OC)O)O
• InChI: InChI=1S/C16H28O3/c1-3-4-5-6-7-8-9-12-16(18)13-10-11-14(17)15(16)19-2/h10-11,13,15,17-18H,3-9,12H2,1-2H3
• InChI Key: PHYHWQCNKKIIMN-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈O₃
• Molecular Weight: 268.39 g/mol
• Exact Mass: 268.20384475 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.88
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9771	97.71%
Caco-2	+	0.7462	74.62%
Blood Brain Barrier	+	0.6284	62.84%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6816	68.16%
OATP2B1 inhibitior	-	0.8523	85.23%
OATP1B1 inhibitior	+	0.9160	91.60%
OATP1B3 inhibitior	+	0.9510	95.10%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7338	73.38%
BSEP inhibitior	-	0.6626	66.26%
P-glycoprotein inhibitior	-	0.9088	90.88%
P-glycoprotein substrate	-	0.6013	60.13%
CYP3A4 substrate	+	0.5272	52.72%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8500	85.00%
CYP3A4 inhibition	-	0.8631	86.31%
CYP2C9 inhibition	-	0.7401	74.01%
CYP2C19 inhibition	-	0.6699	66.99%
CYP2D6 inhibition	-	0.8668	86.68%
CYP1A2 inhibition	-	0.8065	80.65%
CYP2C8 inhibition	+	0.5534	55.34%
CYP inhibitory promiscuity	-	0.7917	79.17%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9143	91.43%
Carcinogenicity (trinary)	Non-required	0.6605	66.05%
Eye corrosion	-	0.9803	98.03%
Eye irritation	-	0.8968	89.68%
Skin irritation	-	0.5901	59.01%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7084	70.84%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6591	65.91%
skin sensitisation	-	0.5664	56.64%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5404	54.04%
Acute Oral Toxicity (c)	III	0.5335	53.35%
Estrogen receptor binding	+	0.7972	79.72%
Androgen receptor binding	-	0.6213	62.13%
Thyroid receptor binding	+	0.8210	82.10%
Glucocorticoid receptor binding	+	0.6036	60.36%
Aromatase binding	-	0.6786	67.86%
PPAR gamma	+	0.7524	75.24%
Honey bee toxicity	-	0.9545	95.45%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.7735	77.35%
Fish aquatic toxicity	+	0.9173	91.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.42%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.14%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.05%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.86%	92.86%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.31%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	87.59%	97.79%
CHEMBL230	P35354	Cyclooxygenase-2	85.85%	89.63%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.75%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.75%	86.33%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	83.09%	92.68%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.90%	92.08%

Plants that contains it

• Aegiceras corniculatum

Cross-Links

• PubChem: 129716327
• LOTUS: LTS0216808
• wikiData: Q105209306