1,4,10-Trimethoxyanthracene-2-carbaldehyde

Details

• Internal ID: 493ac90f-dd22-4138-84ac-c727ad8f1592
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: 1,4,10-trimethoxyanthracene-2-carbaldehyde
• SMILES (Canonical): COC1=CC(=C(C2=CC3=CC=CC=C3C(=C21)OC)OC)C=O
• SMILES (Isomeric): COC1=CC(=C(C2=CC3=CC=CC=C3C(=C21)OC)OC)C=O
• InChI: InChI=1S/C18H16O4/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/h4-10H,1-3H3
• InChI Key: HJNRNEPJAUPFHZ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₄
• Molecular Weight: 296.30 g/mol
• Exact Mass: 296.10485899 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.83
• 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	+	1.0000	100.00%
Caco-2	+	0.9248	92.48%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7588	75.88%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.7738	77.38%
OATP1B3 inhibitior	+	0.9887	98.87%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.7699	76.99%
P-glycoprotein inhibitior	-	0.6696	66.96%
P-glycoprotein substrate	-	0.8799	87.99%
CYP3A4 substrate	+	0.5304	53.04%
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	+	0.5151	51.51%
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	+	0.7046	70.46%
Skin irritation	-	0.7580	75.80%
Skin corrosion	-	0.9924	99.24%
Ames mutagenesis	+	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6645	66.45%
Micronuclear	+	0.6618	66.18%
Hepatotoxicity	+	0.5784	57.84%
skin sensitisation	-	0.9464	94.64%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.7106	71.06%
Acute Oral Toxicity (c)	II	0.5178	51.78%
Estrogen receptor binding	+	0.9031	90.31%
Androgen receptor binding	+	0.5578	55.78%
Thyroid receptor binding	+	0.7097	70.97%
Glucocorticoid receptor binding	+	0.7085	70.85%
Aromatase binding	+	0.7475	74.75%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8377	83.77%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.7200	72.00%
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	96.82%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.18%	91.11%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	93.65%	98.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.33%	96.00%
CHEMBL2535	P11166	Glucose transporter	88.51%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.83%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.14%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.82%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.31%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.24%	95.50%
CHEMBL4302	P08183	P-glycoprotein 1	82.81%	92.98%
CHEMBL2581	P07339	Cathepsin D	81.14%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.47%	92.62%
CHEMBL1255126	O15151	Protein Mdm4	80.40%	90.20%

Plants that contains it

• Coussarea macrophylla

Cross-Links

• PubChem: 10017444
• LOTUS: LTS0006517
• wikiData: Q105029345