Simonyellin

Details

• Internal ID: e9254abe-3b7b-42d5-9751-33600ba8a3cc
• Taxonomy: Benzenoids > Naphthalenes > Naphthols and derivatives
• IUPAC Name: 4,11-dihydroxy-12-methoxy-8-methyl-3-oxatricyclo[7.3.1.05,13]trideca-1,4,7,9(13),11-pentaene-6,10-dione
• InChI: InChI=1S/C14H10O6/c1-5-3-7(15)10-9-6(4-20-14(10)18)13(19-2)12(17)11(16)8(5)9/h3-4,17-18H,1-2H3
• InChI Key: DHDSCKPFZHKEJM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₀O₆
• Molecular Weight: 274.22 g/mol
• Exact Mass: 274.04773803 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 1.47
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEBI:144302

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9035	90.35%
Caco-2	+	0.6241	62.41%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7201	72.01%
OATP2B1 inhibitior	-	0.7155	71.55%
OATP1B1 inhibitior	+	0.8982	89.82%
OATP1B3 inhibitior	+	0.9465	94.65%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7954	79.54%
P-glycoprotein inhibitior	-	0.8498	84.98%
P-glycoprotein substrate	-	0.8483	84.83%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6360	63.60%
CYP2D6 substrate	-	0.8410	84.10%
CYP3A4 inhibition	-	0.9151	91.51%
CYP2C9 inhibition	-	0.7589	75.89%
CYP2C19 inhibition	-	0.8710	87.10%
CYP2D6 inhibition	-	0.8778	87.78%
CYP1A2 inhibition	+	0.6747	67.47%
CYP2C8 inhibition	-	0.7161	71.61%
CYP inhibitory promiscuity	-	0.7614	76.14%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6412	64.12%
Eye corrosion	-	0.9771	97.71%
Eye irritation	+	0.8596	85.96%
Skin irritation	-	0.6982	69.82%
Skin corrosion	-	0.9629	96.29%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7483	74.83%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.9424	94.24%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.7841	78.41%
Acute Oral Toxicity (c)	II	0.5187	51.87%
Estrogen receptor binding	+	0.5525	55.25%
Androgen receptor binding	-	0.5235	52.35%
Thyroid receptor binding	-	0.5965	59.65%
Glucocorticoid receptor binding	+	0.5513	55.13%
Aromatase binding	-	0.5272	52.72%
PPAR gamma	+	0.6876	68.76%
Honey bee toxicity	-	0.9038	90.38%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9419	94.19%

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	98.90%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.21%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.13%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.89%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.48%	89.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.80%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	87.95%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.81%	86.33%
CHEMBL2581	P07339	Cathepsin D	85.75%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.15%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.62%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 138756224
• LOTUS: LTS0129544
• wikiData: Q104979907