3,5,6,7-Tetramethoxyphenanthrene-1,4-dione

Details

• Internal ID: 0c69e947-ccbb-4643-b650-f894aa270459
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
• IUPAC Name: 3,5,6,7-tetramethoxyphenanthrene-1,4-dione
• InChI: InChI=1S/C18H16O6/c1-21-12-8-11(19)10-6-5-9-7-13(22-2)17(23-3)18(24-4)14(9)15(10)16(12)20/h5-8H,1-4H3
• InChI Key: VGIOMSHQGNUITE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₆
• Molecular Weight: 328.30 g/mol
• Exact Mass: 328.09468823 g/mol
• Topological Polar Surface Area (TPSA): 71.10 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.77
• H-Bond Acceptor: 6
• 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	+	0.9975	99.75%
Caco-2	+	0.8998	89.98%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7340	73.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9264	92.64%
OATP1B3 inhibitior	+	0.9770	97.70%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.5867	58.67%
P-glycoprotein inhibitior	-	0.4499	44.99%
P-glycoprotein substrate	-	0.8285	82.85%
CYP3A4 substrate	-	0.5178	51.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7741	77.41%
CYP3A4 inhibition	+	0.6889	68.89%
CYP2C9 inhibition	-	0.8674	86.74%
CYP2C19 inhibition	-	0.6077	60.77%
CYP2D6 inhibition	-	0.9194	91.94%
CYP1A2 inhibition	+	0.9518	95.18%
CYP2C8 inhibition	+	0.6916	69.16%
CYP inhibitory promiscuity	+	0.7922	79.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9138	91.38%
Carcinogenicity (trinary)	Non-required	0.5050	50.50%
Eye corrosion	-	0.9868	98.68%
Eye irritation	+	0.5923	59.23%
Skin irritation	-	0.7613	76.13%
Skin corrosion	-	0.9819	98.19%
Ames mutagenesis	+	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6176	61.76%
Micronuclear	+	0.7059	70.59%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8095	80.95%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.7044	70.44%
Acute Oral Toxicity (c)	II	0.5569	55.69%
Estrogen receptor binding	+	0.8861	88.61%
Androgen receptor binding	+	0.6568	65.68%
Thyroid receptor binding	+	0.6247	62.47%
Glucocorticoid receptor binding	+	0.7224	72.24%
Aromatase binding	+	0.5721	57.21%
PPAR gamma	+	0.6257	62.57%
Honey bee toxicity	-	0.8612	86.12%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9951	99.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.27%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.26%	95.56%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	91.20%	96.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.70%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.54%	94.00%
CHEMBL2581	P07339	Cathepsin D	89.47%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	88.82%	90.20%
CHEMBL2535	P11166	Glucose transporter	88.53%	98.75%
CHEMBL1907	P15144	Aminopeptidase N	88.38%	93.31%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	85.49%	81.14%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	84.03%	96.86%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.93%	91.11%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.38%	80.78%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.97%	99.17%
CHEMBL4208	P20618	Proteasome component C5	81.76%	90.00%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	81.28%	92.38%

Plants that contains it

• Calanthe arisanensis

Cross-Links

• PubChem: 21593745
• LOTUS: LTS0058120
• wikiData: Q105285820