2-Methyl-3,4,5,6-tetramethoxynaphthalin

Details

• Internal ID: addae91c-d246-4ee6-91ff-67f221e3c0df
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: 1,2,7,8-tetramethoxy-3-methylnaphthalene
• SMILES (Canonical): CC1=CC2=C(C(=C(C=C2)OC)OC)C(=C1OC)OC
• SMILES (Isomeric): CC1=CC2=C(C(=C(C=C2)OC)OC)C(=C1OC)OC
• InChI: InChI=1S/C15H18O4/c1-9-8-10-6-7-11(16-2)14(18-4)12(10)15(19-5)13(9)17-3/h6-8H,1-5H3
• InChI Key: DQBNNYGADZXYIF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 36.90 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.18
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.8789	87.89%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.6311	63.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9572	95.72%
OATP1B3 inhibitior	+	0.9843	98.43%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6533	65.33%
P-glycoprotein inhibitior	-	0.8958	89.58%
P-glycoprotein substrate	-	0.9284	92.84%
CYP3A4 substrate	-	0.6487	64.87%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	+	0.4608	46.08%
CYP3A4 inhibition	-	0.5365	53.65%
CYP2C9 inhibition	-	0.9304	93.04%
CYP2C19 inhibition	-	0.6154	61.54%
CYP2D6 inhibition	-	0.9262	92.62%
CYP1A2 inhibition	+	0.9676	96.76%
CYP2C8 inhibition	-	0.5889	58.89%
CYP inhibitory promiscuity	+	0.6937	69.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8328	83.28%
Carcinogenicity (trinary)	Non-required	0.4541	45.41%
Eye corrosion	-	0.9691	96.91%
Eye irritation	+	0.9061	90.61%
Skin irritation	-	0.7476	74.76%
Skin corrosion	-	0.9831	98.31%
Ames mutagenesis	+	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6621	66.21%
Micronuclear	+	0.5418	54.18%
Hepatotoxicity	+	0.5784	57.84%
skin sensitisation	-	0.8653	86.53%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.7120	71.20%
Acute Oral Toxicity (c)	III	0.4055	40.55%
Estrogen receptor binding	+	0.7850	78.50%
Androgen receptor binding	-	0.5098	50.98%
Thyroid receptor binding	-	0.5067	50.67%
Glucocorticoid receptor binding	+	0.5466	54.66%
Aromatase binding	+	0.6582	65.82%
PPAR gamma	-	0.5799	57.99%
Honey bee toxicity	-	0.9326	93.26%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.8400	84.00%
Fish aquatic toxicity	+	0.9663	96.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.69%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.37%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.14%	89.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.62%	96.00%
CHEMBL1255126	O15151	Protein Mdm4	86.55%	90.20%
CHEMBL4208	P20618	Proteasome component C5	85.27%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.76%	95.56%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	82.31%	90.75%
CHEMBL2535	P11166	Glucose transporter	81.22%	98.75%

Plants that contains it

• Diospyros chloroxylon

Cross-Links

• PubChem: 129650841
• LOTUS: LTS0243403
• wikiData: Q104986841