1,4,8,10-Tetramethoxyanthracene-2-carbaldehyde

Details

• Internal ID: 3f634cc4-de09-46dc-b23c-c5c968145b3c
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: 1,4,8,10-tetramethoxyanthracene-2-carbaldehyde
• SMILES (Canonical): COC1=CC=CC2=C(C3=C(C=C(C(=C3C=C21)OC)C=O)OC)OC
• SMILES (Isomeric): COC1=CC=CC2=C(C3=C(C=C(C(=C3C=C21)OC)C=O)OC)OC
• InChI: InChI=1S/C19H18O5/c1-21-15-7-5-6-12-13(15)9-14-17(19(12)24-4)16(22-2)8-11(10-20)18(14)23-3/h5-10H,1-4H3
• InChI Key: AQBABLSDZCIXTP-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₅
• Molecular Weight: 326.30 g/mol
• Exact Mass: 326.11542367 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.84
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9493	94.93%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7588	75.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8154	81.54%
OATP1B3 inhibitior	+	0.9887	98.87%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.8027	80.27%
P-glycoprotein inhibitior	-	0.4681	46.81%
P-glycoprotein substrate	-	0.7727	77.27%
CYP3A4 substrate	+	0.5498	54.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6883	68.83%
CYP3A4 inhibition	-	0.5088	50.88%
CYP2C9 inhibition	-	0.8837	88.37%
CYP2C19 inhibition	-	0.5863	58.63%
CYP2D6 inhibition	-	0.9571	95.71%
CYP1A2 inhibition	+	0.9860	98.60%
CYP2C8 inhibition	+	0.5284	52.84%
CYP inhibitory promiscuity	+	0.7089	70.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8155	81.55%
Carcinogenicity (trinary)	Non-required	0.5286	52.86%
Eye corrosion	-	0.9668	96.68%
Eye irritation	+	0.7114	71.14%
Skin irritation	-	0.7580	75.80%
Skin corrosion	-	0.9924	99.24%
Ames mutagenesis	+	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8197	81.97%
Micronuclear	+	0.6618	66.18%
Hepatotoxicity	+	0.5784	57.84%
skin sensitisation	-	0.9464	94.64%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.6510	65.10%
Acute Oral Toxicity (c)	II	0.5178	51.78%
Estrogen receptor binding	+	0.8999	89.99%
Androgen receptor binding	+	0.5587	55.87%
Thyroid receptor binding	+	0.6936	69.36%
Glucocorticoid receptor binding	+	0.8020	80.20%
Aromatase binding	+	0.6073	60.73%
PPAR gamma	+	0.6091	60.91%
Honey bee toxicity	-	0.8219	82.19%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9831	98.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.35%	95.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	94.34%	98.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.78%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.31%	96.00%
CHEMBL2535	P11166	Glucose transporter	92.20%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.66%	91.11%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	88.29%	94.03%
CHEMBL2581	P07339	Cathepsin D	86.32%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.49%	94.00%
CHEMBL1907	P15144	Aminopeptidase N	85.30%	93.31%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.28%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.05%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	83.83%	90.20%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.62%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.18%	99.17%

Plants that contains it

• Coussarea macrophylla

Cross-Links

• PubChem: 11056480
• LOTUS: LTS0219548
• wikiData: Q104916692