7-Methoxy-10-methyl-5,8-dioxo-1,2-dihydrophenanthrene-3-carbaldehyde

Details

• Internal ID: ddbcb735-3c93-46fd-a04d-52cb7c5cc6dd
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
• IUPAC Name: 7-methoxy-10-methyl-5,8-dioxo-1,2-dihydrophenanthrene-3-carbaldehyde
• InChI: InChI=1S/C17H14O4/c1-9-5-13-16(14(19)7-15(21-2)17(13)20)12-6-10(8-18)3-4-11(9)12/h5-8H,3-4H2,1-2H3
• InChI Key: JVETZPOXFAJTSL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₄
• Molecular Weight: 282.29 g/mol
• Exact Mass: 282.08920892 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.43
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.8417	84.17%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7615	76.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8893	88.93%
OATP1B3 inhibitior	+	0.9771	97.71%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.4885	48.85%
P-glycoprotein inhibitior	-	0.8537	85.37%
P-glycoprotein substrate	-	0.8314	83.14%
CYP3A4 substrate	+	0.5388	53.88%
CYP2C9 substrate	-	0.7867	78.67%
CYP2D6 substrate	-	0.8448	84.48%
CYP3A4 inhibition	-	0.7040	70.40%
CYP2C9 inhibition	+	0.5152	51.52%
CYP2C19 inhibition	+	0.5417	54.17%
CYP2D6 inhibition	-	0.8305	83.05%
CYP1A2 inhibition	+	0.8892	88.92%
CYP2C8 inhibition	-	0.6128	61.28%
CYP inhibitory promiscuity	+	0.7082	70.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9081	90.81%
Carcinogenicity (trinary)	Non-required	0.6347	63.47%
Eye corrosion	-	0.9824	98.24%
Eye irritation	-	0.8867	88.67%
Skin irritation	-	0.6525	65.25%
Skin corrosion	-	0.9589	95.89%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5792	57.92%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.6887	68.87%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.7631	76.31%
Acute Oral Toxicity (c)	III	0.5162	51.62%
Estrogen receptor binding	+	0.7632	76.32%
Androgen receptor binding	+	0.5198	51.98%
Thyroid receptor binding	-	0.7570	75.70%
Glucocorticoid receptor binding	+	0.7051	70.51%
Aromatase binding	+	0.6602	66.02%
PPAR gamma	+	0.5888	58.88%
Honey bee toxicity	-	0.8551	85.51%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9860	98.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	99.68%	91.49%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	98.03%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.73%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.30%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.07%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.58%	86.33%
CHEMBL2535	P11166	Glucose transporter	86.09%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.06%	89.00%
CHEMBL4208	P20618	Proteasome component C5	85.95%	90.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	84.44%	96.67%
CHEMBL1871	P10275	Androgen Receptor	83.38%	96.43%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.34%	91.07%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.01%	96.77%

Plants that contains it

• Cordia oncocalyx

Cross-Links

• PubChem: 101683500
• LOTUS: LTS0118566
• wikiData: Q105135644