Radinaphthalenone

Details

• Internal ID: a0d81938-b4b2-4c9b-a133-1d1fd69b50a0
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 6,8-dihydroxy-5-methyl-2,3-dihydronaphthalene-1,4-dione
• SMILES (Canonical): CC1=C2C(=O)CCC(=O)C2=C(C=C1O)O
• SMILES (Isomeric): CC1=C2C(=O)CCC(=O)C2=C(C=C1O)O
• InChI: InChI=1S/C11H10O4/c1-5-8(14)4-9(15)11-7(13)3-2-6(12)10(5)11/h4,14-15H,2-3H2,1H3
• InChI Key: MSUXGUUSNDNHFC-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₄
• Molecular Weight: 206.19 g/mol
• Exact Mass: 206.05790880 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.57
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9495	94.95%
Caco-2	+	0.7337	73.37%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8636	86.36%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.9336	93.36%
OATP1B3 inhibitior	+	0.9662	96.62%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8608	86.08%
BSEP inhibitior	-	0.9471	94.71%
P-glycoprotein inhibitior	-	0.9662	96.62%
P-glycoprotein substrate	-	0.9832	98.32%
CYP3A4 substrate	-	0.6713	67.13%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.8099	80.99%
CYP3A4 inhibition	-	0.5528	55.28%
CYP2C9 inhibition	+	0.7452	74.52%
CYP2C19 inhibition	-	0.6028	60.28%
CYP2D6 inhibition	-	0.7993	79.93%
CYP1A2 inhibition	+	0.8663	86.63%
CYP2C8 inhibition	-	0.9797	97.97%
CYP inhibitory promiscuity	-	0.6553	65.53%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8954	89.54%
Carcinogenicity (trinary)	Non-required	0.6032	60.32%
Eye corrosion	-	0.9835	98.35%
Eye irritation	+	0.9341	93.41%
Skin irritation	+	0.5542	55.42%
Skin corrosion	-	0.7069	70.69%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7047	70.47%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.7348	73.48%
skin sensitisation	-	0.7398	73.98%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.6412	64.12%
Acute Oral Toxicity (c)	III	0.6127	61.27%
Estrogen receptor binding	-	0.7752	77.52%
Androgen receptor binding	-	0.5652	56.52%
Thyroid receptor binding	-	0.8292	82.92%
Glucocorticoid receptor binding	-	0.5422	54.22%
Aromatase binding	-	0.8434	84.34%
PPAR gamma	-	0.6317	63.17%
Honey bee toxicity	-	0.9638	96.38%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9013	90.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.54%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.61%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.97%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.10%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.71%	89.00%
CHEMBL4208	P20618	Proteasome component C5	81.30%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.02%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	80.38%	91.49%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.35%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.29%	99.15%

Plants that contains it

• Ferula communis

Cross-Links

• PubChem: 139583325
• LOTUS: LTS0123994
• wikiData: Q105214958