9,10-Dimethoxyanthracene-2-carbaldehyde

Details

• Internal ID: 7e737231-9cb7-4fdb-9453-a30cb7f29df0
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: 9,10-dimethoxyanthracene-2-carbaldehyde
• SMILES (Canonical): COC1=C2C=CC(=CC2=C(C3=CC=CC=C31)OC)C=O
• SMILES (Isomeric): COC1=C2C=CC(=CC2=C(C3=CC=CC=C31)OC)C=O
• InChI: InChI=1S/C17H14O3/c1-19-16-12-5-3-4-6-13(12)17(20-2)15-9-11(10-18)7-8-14(15)16/h3-10H,1-2H3
• InChI Key: DWRPPGLTMBNBPC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₃
• Molecular Weight: 266.29 g/mol
• Exact Mass: 266.094294304 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.82
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

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	+	0.8362	83.62%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7900	79.00%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.9114	91.14%
OATP1B3 inhibitior	+	0.9787	97.87%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6180	61.80%
P-glycoprotein inhibitior	-	0.7723	77.23%
P-glycoprotein substrate	-	0.9671	96.71%
CYP3A4 substrate	-	0.5542	55.42%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3525	35.25%
CYP3A4 inhibition	-	0.6454	64.54%
CYP2C9 inhibition	-	0.7299	72.99%
CYP2C19 inhibition	-	0.6163	61.63%
CYP2D6 inhibition	-	0.9499	94.99%
CYP1A2 inhibition	+	0.9843	98.43%
CYP2C8 inhibition	-	0.6993	69.93%
CYP inhibitory promiscuity	+	0.5161	51.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7588	75.88%
Carcinogenicity (trinary)	Warning	0.4603	46.03%
Eye corrosion	-	0.8855	88.55%
Eye irritation	+	0.8292	82.92%
Skin irritation	-	0.6211	62.11%
Skin corrosion	-	0.9956	99.56%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6012	60.12%
Micronuclear	+	0.6882	68.82%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.8431	84.31%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.6726	67.26%
Acute Oral Toxicity (c)	III	0.5365	53.65%
Estrogen receptor binding	+	0.9446	94.46%
Androgen receptor binding	+	0.6947	69.47%
Thyroid receptor binding	+	0.5857	58.57%
Glucocorticoid receptor binding	+	0.6217	62.17%
Aromatase binding	+	0.8404	84.04%
PPAR gamma	+	0.5890	58.90%
Honey bee toxicity	-	0.8762	87.62%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.9492	94.92%

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	98.12%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.11%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	89.95%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.18%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.97%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.71%	95.50%
CHEMBL2535	P11166	Glucose transporter	84.87%	98.75%
CHEMBL2581	P07339	Cathepsin D	83.95%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.86%	96.09%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	81.56%	98.11%

Plants that contains it

• Morinda lucida

Cross-Links

• PubChem: 85793408
• LOTUS: LTS0151707
• wikiData: Q104990713