Confusaridin

Details

• Internal ID: 4c42ecd6-5879-44ae-8ee2-ed91ebce455b
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Phenanthrols
• IUPAC Name: 3,4,7,8-tetramethoxyphenanthrene-2,6-diol
• SMILES (Canonical): COC1=C2C=CC3=CC(=C(C(=C3C2=CC(=C1OC)O)OC)OC)O
• SMILES (Isomeric): COC1=C2C=CC3=CC(=C(C(=C3C2=CC(=C1OC)O)OC)OC)O
• InChI: InChI=1S/C18H18O6/c1-21-15-10-6-5-9-7-12(19)17(23-3)18(24-4)14(9)11(10)8-13(20)16(15)22-2/h5-8,19-20H,1-4H3
• InChI Key: ZNNWGZLMIFVJAP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₆
• Molecular Weight: 330.30 g/mol
• Exact Mass: 330.11033829 g/mol
• Topological Polar Surface Area (TPSA): 77.40 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.44
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9880	98.80%
Caco-2	+	0.8422	84.22%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7244	72.44%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.8987	89.87%
OATP1B3 inhibitior	+	0.9248	92.48%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5108	51.08%
P-glycoprotein inhibitior	-	0.7087	70.87%
P-glycoprotein substrate	-	0.8994	89.94%
CYP3A4 substrate	-	0.6249	62.49%
CYP2C9 substrate	-	0.7933	79.33%
CYP2D6 substrate	+	0.4916	49.16%
CYP3A4 inhibition	-	0.7856	78.56%
CYP2C9 inhibition	-	0.8695	86.95%
CYP2C19 inhibition	-	0.6087	60.87%
CYP2D6 inhibition	-	0.8156	81.56%
CYP1A2 inhibition	+	0.9131	91.31%
CYP2C8 inhibition	-	0.6360	63.60%
CYP inhibitory promiscuity	+	0.5736	57.36%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8328	83.28%
Carcinogenicity (trinary)	Non-required	0.5053	50.53%
Eye corrosion	-	0.9826	98.26%
Eye irritation	+	0.8349	83.49%
Skin irritation	-	0.6693	66.93%
Skin corrosion	-	0.9606	96.06%
Ames mutagenesis	+	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4265	42.65%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.6072	60.72%
skin sensitisation	-	0.8605	86.05%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.7607	76.07%
Acute Oral Toxicity (c)	III	0.4932	49.32%
Estrogen receptor binding	+	0.9100	91.00%
Androgen receptor binding	+	0.5613	56.13%
Thyroid receptor binding	+	0.7715	77.15%
Glucocorticoid receptor binding	+	0.8235	82.35%
Aromatase binding	+	0.7368	73.68%
PPAR gamma	+	0.6864	68.64%
Honey bee toxicity	-	0.9429	94.29%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9563	95.63%

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	98.14%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	92.66%	91.49%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	91.25%	92.68%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.65%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.91%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.31%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.54%	96.09%
CHEMBL2535	P11166	Glucose transporter	82.54%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.79%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.02%	99.17%

Plants that contains it

• Pinalia amica

Cross-Links

• PubChem: 14861254
• LOTUS: LTS0118982
• wikiData: Q105380140