Pedicinin

Details

• Internal ID: 9f3badad-1400-4209-a1d3-cc49521456a6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones > Ubiquinones
• IUPAC Name: 2,5-dihydroxy-3-methoxy-6-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): COC1=C(C(=O)C(=C(C1=O)O)C(=O)C=CC2=CC=CC=C2)O
• SMILES (Isomeric): COC1=C(C(=O)C(=C(C1=O)O)C(=O)/C=C/C2=CC=CC=C2)O
• InChI: InChI=1S/C16H12O6/c1-22-16-14(20)12(18)11(13(19)15(16)21)10(17)8-7-9-5-3-2-4-6-9/h2-8,18,21H,1H3/b8-7+
• InChI Key: HYSJQRYYQGEYMY-BQYQJAHWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₆
• Molecular Weight: 300.26 g/mol
• Exact Mass: 300.06338810 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 1.65
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• NSC404566
• SCHEMBL6866859
• SCHEMBL6866864
• LMPK12120419
• NSC-404566

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9822	98.22%
Caco-2	-	0.5898	58.98%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8416	84.16%
OATP2B1 inhibitior	-	0.7165	71.65%
OATP1B1 inhibitior	+	0.9177	91.77%
OATP1B3 inhibitior	+	0.9641	96.41%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5901	59.01%
P-glycoprotein inhibitior	-	0.7017	70.17%
P-glycoprotein substrate	-	0.9382	93.82%
CYP3A4 substrate	-	0.5830	58.30%
CYP2C9 substrate	-	0.8053	80.53%
CYP2D6 substrate	-	0.8580	85.80%
CYP3A4 inhibition	-	0.9393	93.93%
CYP2C9 inhibition	+	0.5695	56.95%
CYP2C19 inhibition	+	0.5791	57.91%
CYP2D6 inhibition	-	0.8256	82.56%
CYP1A2 inhibition	+	0.6706	67.06%
CYP2C8 inhibition	-	0.6767	67.67%
CYP inhibitory promiscuity	+	0.5476	54.76%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6796	67.96%
Carcinogenicity (trinary)	Non-required	0.5563	55.63%
Eye corrosion	-	0.9653	96.53%
Eye irritation	+	0.6450	64.50%
Skin irritation	-	0.6439	64.39%
Skin corrosion	-	0.9426	94.26%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6594	65.94%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.5481	54.81%
skin sensitisation	-	0.6611	66.11%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.4525	45.25%
Acute Oral Toxicity (c)	IV	0.5881	58.81%
Estrogen receptor binding	+	0.7451	74.51%
Androgen receptor binding	+	0.6427	64.27%
Thyroid receptor binding	-	0.6994	69.94%
Glucocorticoid receptor binding	+	0.6070	60.70%
Aromatase binding	+	0.6843	68.43%
PPAR gamma	+	0.6945	69.45%
Honey bee toxicity	-	0.8900	89.00%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9562	95.62%

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	96.93%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.70%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.99%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.79%	96.00%
CHEMBL2581	P07339	Cathepsin D	88.45%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.89%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.48%	99.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.84%	94.08%
CHEMBL3401	O75469	Pregnane X receptor	81.42%	94.73%

Plants that contains it

• Didymocarpus albicalyx

Cross-Links

• PubChem: 5385399
• LOTUS: LTS0058902
• wikiData: Q76306110