Phenicin

Details

• Internal ID: de8ce928-f801-4f7e-99d3-7f53bb1c30c5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones
• IUPAC Name: 3-hydroxy-2-(2-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CC1=CC(=O)C(=C(C1=O)O)C2=C(C(=O)C(=CC2=O)C)O
• SMILES (Isomeric): CC1=CC(=O)C(=C(C1=O)O)C2=C(C(=O)C(=CC2=O)C)O
• InChI: InChI=1S/C14H10O6/c1-5-3-7(15)9(13(19)11(5)17)10-8(16)4-6(2)12(18)14(10)20/h3-4,19-20H,1-2H3
• InChI Key: BFRRTQSWBORPKV-UHFFFAOYSA-N
• Popularity: 4 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): 109.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.81
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• Phoenicin
• 128-68-7
• O10AE34FJI
• Phoenicine
• (Bi-1,4-cyclohexadien-1-yl)-3,3',6,6'-tetrone, 2,2'-dihydroxy-4,4'-dimethyl-
• UNII-O10AE34FJI
• PHENICIN [MI]
• SCHEMBL2137325
• DTXSID20877392
• Q27285176
• 3,3'-DIHYDROXY-5,5'-DIMETHYL-2,2'-BI-P-BENZOQUINONE
• 2,2'-BI-P-BENZOQUINONE, 3,3'-DIHYDROXY-5,5'-DIMETHYL-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9830	98.30%
Caco-2	+	0.5622	56.22%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8840	88.40%
OATP2B1 inhibitior	-	0.7104	71.04%
OATP1B1 inhibitior	+	0.9381	93.81%
OATP1B3 inhibitior	+	0.9440	94.40%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7852	78.52%
P-glycoprotein inhibitior	-	0.9300	93.00%
P-glycoprotein substrate	-	0.9807	98.07%
CYP3A4 substrate	-	0.6778	67.78%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.8843	88.43%
CYP3A4 inhibition	-	0.8846	88.46%
CYP2C9 inhibition	+	0.5243	52.43%
CYP2C19 inhibition	-	0.6373	63.73%
CYP2D6 inhibition	-	0.8084	80.84%
CYP1A2 inhibition	-	0.6620	66.20%
CYP2C8 inhibition	-	0.9862	98.62%
CYP inhibitory promiscuity	-	0.5796	57.96%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7404	74.04%
Carcinogenicity (trinary)	Non-required	0.5327	53.27%
Eye corrosion	-	0.9653	96.53%
Eye irritation	+	0.7785	77.85%
Skin irritation	-	0.5720	57.20%
Skin corrosion	-	0.8880	88.80%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6867	68.67%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.6711	67.11%
skin sensitisation	-	0.5658	56.58%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.7181	71.81%
Acute Oral Toxicity (c)	III	0.5221	52.21%
Estrogen receptor binding	+	0.6265	62.65%
Androgen receptor binding	-	0.5446	54.46%
Thyroid receptor binding	-	0.7859	78.59%
Glucocorticoid receptor binding	+	0.6559	65.59%
Aromatase binding	-	0.5584	55.84%
PPAR gamma	-	0.5581	55.81%
Honey bee toxicity	-	0.9172	91.72%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9600	96.00%

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	91.83%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.43%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.01%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	82.17%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 135565528
• LOTUS: LTS0255261
• wikiData: Q27285176