Peniphenone C

Details

• Internal ID: c296a45d-2c5d-41bb-b4e9-db0029c46d06
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 4-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione
• InChI: InChI=1S/C18H18O6/c1-7-5-12(10(4)19)18(24)13(14(7)20)6-11-8(2)16(22)17(23)9(3)15(11)21/h5,20-21,24H,6H2,1-4H3
• InChI Key: GZFCKMDEXRZRTL-UHFFFAOYSA-N
• Popularity: 6 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): 112.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.45
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• CHEMBL3235986
• BDBM50525977
• 2-[(3-acetyl-2,6-dihydroxy-5-methyl-phenyl)methyl]-5-hydroxy-3,6-dimethyl-1,4-benzoquinone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9849	98.49%
Caco-2	+	0.6423	64.23%
Blood Brain Barrier	-	0.5601	56.01%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5981	59.81%
OATP2B1 inhibitior	+	0.5708	57.08%
OATP1B1 inhibitior	+	0.7926	79.26%
OATP1B3 inhibitior	+	0.8898	88.98%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6791	67.91%
P-glycoprotein inhibitior	-	0.8816	88.16%
P-glycoprotein substrate	-	0.8888	88.88%
CYP3A4 substrate	-	0.5674	56.74%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.8454	84.54%
CYP3A4 inhibition	-	0.6985	69.85%
CYP2C9 inhibition	+	0.7577	75.77%
CYP2C19 inhibition	+	0.6477	64.77%
CYP2D6 inhibition	-	0.6697	66.97%
CYP1A2 inhibition	+	0.7646	76.46%
CYP2C8 inhibition	-	0.8108	81.08%
CYP inhibitory promiscuity	+	0.7226	72.26%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8368	83.68%
Carcinogenicity (trinary)	Non-required	0.7107	71.07%
Eye corrosion	-	0.9828	98.28%
Eye irritation	+	0.7864	78.64%
Skin irritation	-	0.6599	65.99%
Skin corrosion	-	0.8762	87.62%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4151	41.51%
Micronuclear	-	0.5041	50.41%
Hepatotoxicity	+	0.6607	66.07%
skin sensitisation	+	0.6447	64.47%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.5776	57.76%
Acute Oral Toxicity (c)	III	0.6541	65.41%
Estrogen receptor binding	+	0.6481	64.81%
Androgen receptor binding	+	0.6605	66.05%
Thyroid receptor binding	-	0.6145	61.45%
Glucocorticoid receptor binding	+	0.5445	54.45%
Aromatase binding	-	0.7872	78.72%
PPAR gamma	-	0.5849	58.49%
Honey bee toxicity	-	0.9344	93.44%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9953	99.53%

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	94.63%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.94%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.97%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.84%	89.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.40%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.18%	95.56%
CHEMBL4208	P20618	Proteasome component C5	81.43%	90.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.42%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 86302285
• LOTUS: LTS0226111
• wikiData: Q77502767