Teratosphaerone A

Details

• Internal ID: 3b4cdcc1-6b74-4985-862c-bac3874546f9
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 5-hydroxy-7-methoxy-2-methylnaphthalene-1,4-dione
• InChI: InChI=1S/C12H10O4/c1-6-3-9(13)11-8(12(6)15)4-7(16-2)5-10(11)14/h3-5,14H,1-2H3
• InChI Key: QOFMXRVXOUYNRO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀O₄
• Molecular Weight: 218.20 g/mol
• Exact Mass: 218.05790880 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.73
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 5-hydroxy-7-methoxy-2-methylnaphthalene-1,4-dione
• RefChem:187919
• CHEMBL4291961
• CHEBI:208983

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8584	85.84%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8491	84.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9253	92.53%
OATP1B3 inhibitior	+	0.9803	98.03%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9148	91.48%
P-glycoprotein inhibitior	-	0.9096	90.96%
P-glycoprotein substrate	-	0.9711	97.11%
CYP3A4 substrate	-	0.5317	53.17%
CYP2C9 substrate	-	0.8007	80.07%
CYP2D6 substrate	-	0.8458	84.58%
CYP3A4 inhibition	-	0.5881	58.81%
CYP2C9 inhibition	+	0.5742	57.42%
CYP2C19 inhibition	+	0.6639	66.39%
CYP2D6 inhibition	-	0.7775	77.75%
CYP1A2 inhibition	+	0.9425	94.25%
CYP2C8 inhibition	-	0.8267	82.67%
CYP inhibitory promiscuity	+	0.7671	76.71%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7970	79.70%
Carcinogenicity (trinary)	Non-required	0.5801	58.01%
Eye corrosion	-	0.9828	98.28%
Eye irritation	+	0.9710	97.10%
Skin irritation	-	0.5741	57.41%
Skin corrosion	-	0.9726	97.26%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7424	74.24%
Micronuclear	+	0.7959	79.59%
Hepatotoxicity	+	0.5930	59.30%
skin sensitisation	-	0.7029	70.29%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.6941	69.41%
Acute Oral Toxicity (c)	II	0.7173	71.73%
Estrogen receptor binding	+	0.5263	52.63%
Androgen receptor binding	+	0.5576	55.76%
Thyroid receptor binding	-	0.7170	71.70%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5073	50.73%
PPAR gamma	-	0.6705	67.05%
Honey bee toxicity	-	0.8955	89.55%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9898	98.98%

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	96.67%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.68%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.40%	85.14%
CHEMBL2581	P07339	Cathepsin D	93.15%	98.95%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	92.40%	92.68%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.95%	91.11%
CHEMBL4208	P20618	Proteasome component C5	89.13%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.05%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.93%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.71%	89.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.40%	96.67%
CHEMBL2535	P11166	Glucose transporter	82.69%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.67%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589913
• LOTUS: LTS0225449
• wikiData: Q104196020