Islandoquinone

Details

• Internal ID: f3a6fffe-4a4c-4838-93c9-9fc321c40589
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 3-ethyl-3-(3-ethyl-1,4,5-trihydroxy-7,8-dioxonaphthalen-2-yl)oxy-5,7,8-trihydroxynaphthalene-1,2,4-trione
• InChI: InChI=1S/C24H18O12/c1-3-7-16(29)12-8(25)5-10(27)17(30)14(12)19(32)21(7)36-24(4-2)22(34)13-9(26)6-11(28)18(31)15(13)20(33)23(24)35/h5-6,25-26,28-29,31-32H,3-4H2,1-2H3
• InChI Key: HOSXOQVAWJUSRH-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₁₈O₁₂
• Molecular Weight: 498.40 g/mol
• Exact Mass: 498.07982601 g/mol
• Topological Polar Surface Area (TPSA): 216.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 1.62
• H-Bond Acceptor: 12
• H-Bond Donor: 6
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9686	96.86%
Caco-2	-	0.7834	78.34%
Blood Brain Barrier	-	0.6101	61.01%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7571	75.71%
OATP2B1 inhibitior	+	0.7163	71.63%
OATP1B1 inhibitior	+	0.8324	83.24%
OATP1B3 inhibitior	+	0.9675	96.75%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8588	85.88%
BSEP inhibitior	-	0.5070	50.70%
P-glycoprotein inhibitior	-	0.6454	64.54%
P-glycoprotein substrate	-	0.7344	73.44%
CYP3A4 substrate	+	0.5749	57.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8290	82.90%
CYP3A4 inhibition	-	0.6894	68.94%
CYP2C9 inhibition	-	0.6449	64.49%
CYP2C19 inhibition	-	0.6829	68.29%
CYP2D6 inhibition	-	0.8136	81.36%
CYP1A2 inhibition	+	0.6281	62.81%
CYP2C8 inhibition	-	0.5628	56.28%
CYP inhibitory promiscuity	+	0.5254	52.54%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9218	92.18%
Carcinogenicity (trinary)	Non-required	0.5798	57.98%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.8113	81.13%
Skin irritation	-	0.7384	73.84%
Skin corrosion	-	0.8732	87.32%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6611	66.11%
Micronuclear	+	0.6218	62.18%
Hepatotoxicity	+	0.5264	52.64%
skin sensitisation	-	0.6891	68.91%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.4929	49.29%
Acute Oral Toxicity (c)	III	0.5337	53.37%
Estrogen receptor binding	+	0.7401	74.01%
Androgen receptor binding	+	0.7947	79.47%
Thyroid receptor binding	-	0.5988	59.88%
Glucocorticoid receptor binding	+	0.7286	72.86%
Aromatase binding	+	0.5281	52.81%
PPAR gamma	+	0.6055	60.55%
Honey bee toxicity	-	0.8768	87.68%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5750	57.50%
Fish aquatic toxicity	+	0.9945	99.45%

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	98.80%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.58%	98.95%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	94.28%	92.68%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.14%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.17%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.65%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.42%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.60%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.09%	99.15%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	83.86%	80.00%
CHEMBL4208	P20618	Proteasome component C5	83.17%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.57%	96.95%
CHEMBL1937	Q92769	Histone deacetylase 2	80.96%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	80.80%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101937087
• LOTUS: LTS0004128
• wikiData: Q77565123