(1,4,10-Trimethoxyanthracen-2-yl)methanol

Details

• Internal ID: 9df9126c-4fb9-4b14-8fa2-620baa6db3df
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: (1,4,10-trimethoxyanthracen-2-yl)methanol
• SMILES (Canonical): COC1=CC(=C(C2=CC3=CC=CC=C3C(=C21)OC)OC)CO
• SMILES (Isomeric): COC1=CC(=C(C2=CC3=CC=CC=C3C(=C21)OC)OC)CO
• InChI: InChI=1S/C18H18O4/c1-20-15-9-12(10-19)17(21-2)14-8-11-6-4-5-7-13(11)18(22-3)16(14)15/h4-9,19H,10H2,1-3H3
• InChI Key: AUXAAYLMDQYKOU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₄
• Molecular Weight: 298.30 g/mol
• Exact Mass: 298.12050905 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.51
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9923	99.23%
Caco-2	+	0.8464	84.64%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7216	72.16%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.9042	90.42%
OATP1B3 inhibitior	+	0.9363	93.63%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8155	81.55%
P-glycoprotein inhibitior	-	0.7523	75.23%
P-glycoprotein substrate	-	0.8346	83.46%
CYP3A4 substrate	-	0.5279	52.79%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4441	44.41%
CYP3A4 inhibition	-	0.6695	66.95%
CYP2C9 inhibition	-	0.7840	78.40%
CYP2C19 inhibition	+	0.6652	66.52%
CYP2D6 inhibition	-	0.9177	91.77%
CYP1A2 inhibition	+	0.8948	89.48%
CYP2C8 inhibition	+	0.5448	54.48%
CYP inhibitory promiscuity	+	0.6725	67.25%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.7951	79.51%
Carcinogenicity (trinary)	Non-required	0.6568	65.68%
Eye corrosion	-	0.9869	98.69%
Eye irritation	+	0.7176	71.76%
Skin irritation	-	0.8197	81.97%
Skin corrosion	-	0.9811	98.11%
Ames mutagenesis	+	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4570	45.70%
Micronuclear	+	0.5059	50.59%
Hepatotoxicity	-	0.5966	59.66%
skin sensitisation	-	0.7821	78.21%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.7776	77.76%
Acute Oral Toxicity (c)	III	0.5555	55.55%
Estrogen receptor binding	+	0.9098	90.98%
Androgen receptor binding	+	0.5943	59.43%
Thyroid receptor binding	+	0.7216	72.16%
Glucocorticoid receptor binding	+	0.8386	83.86%
Aromatase binding	+	0.6574	65.74%
PPAR gamma	+	0.6103	61.03%
Honey bee toxicity	-	0.9283	92.83%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5551	55.51%
Fish aquatic toxicity	+	0.9245	92.45%

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	98.48%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.22%	96.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.90%	92.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.66%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.76%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.43%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.84%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	86.89%	90.20%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.86%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.69%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.61%	89.62%
CHEMBL2535	P11166	Glucose transporter	84.52%	98.75%
CHEMBL2885	P07451	Carbonic anhydrase III	83.04%	87.45%
CHEMBL2581	P07339	Cathepsin D	81.50%	98.95%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.42%	95.83%

Plants that contains it

• Coussarea macrophylla

Cross-Links

• PubChem: 10990167
• LOTUS: LTS0061678
• wikiData: Q104919226