Peniphenone

Details

• Internal ID: a53a733e-5323-4d5c-a814-b7c320cd5386
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: 2-(2,6-dihydroxybenzoyl)-3-hydroxybenzoic acid
• SMILES (Canonical): C1=CC(=C(C(=C1)O)C(=O)C2=C(C=CC=C2O)O)C(=O)O
• SMILES (Isomeric): C1=CC(=C(C(=C1)O)C(=O)C2=C(C=CC=C2O)O)C(=O)O
• InChI: InChI=1S/C14H10O6/c15-8-4-1-3-7(14(19)20)11(8)13(18)12-9(16)5-2-6-10(12)17/h1-6,15-17H,(H,19,20)
• InChI Key: NIEOVCLPEHLZFT-UHFFFAOYSA-N
• Popularity: 0 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): 115.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.73
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9382	93.82%
Caco-2	-	0.6676	66.76%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	+	0.9000	90.00%
Subcellular localzation	Mitochondria	0.8648	86.48%
OATP2B1 inhibitior	-	0.6893	68.93%
OATP1B1 inhibitior	+	0.9727	97.27%
OATP1B3 inhibitior	+	0.7984	79.84%
MATE1 inhibitior	-	0.5400	54.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8148	81.48%
P-glycoprotein inhibitior	-	0.9439	94.39%
P-glycoprotein substrate	-	0.9675	96.75%
CYP3A4 substrate	-	0.8071	80.71%
CYP2C9 substrate	-	0.6998	69.98%
CYP2D6 substrate	-	0.8936	89.36%
CYP3A4 inhibition	-	0.8089	80.89%
CYP2C9 inhibition	+	0.5756	57.56%
CYP2C19 inhibition	-	0.8458	84.58%
CYP2D6 inhibition	-	0.9357	93.57%
CYP1A2 inhibition	-	0.9049	90.49%
CYP2C8 inhibition	-	0.8559	85.59%
CYP inhibitory promiscuity	-	0.8094	80.94%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7446	74.46%
Carcinogenicity (trinary)	Non-required	0.7818	78.18%
Eye corrosion	-	0.9930	99.30%
Eye irritation	+	0.9572	95.72%
Skin irritation	+	0.6410	64.10%
Skin corrosion	-	0.9401	94.01%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9207	92.07%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.8625	86.25%
skin sensitisation	-	0.5899	58.99%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.6054	60.54%
Acute Oral Toxicity (c)	III	0.7304	73.04%
Estrogen receptor binding	+	0.6792	67.92%
Androgen receptor binding	-	0.7058	70.58%
Thyroid receptor binding	-	0.5625	56.25%
Glucocorticoid receptor binding	+	0.8762	87.62%
Aromatase binding	+	0.6759	67.59%
PPAR gamma	+	0.8309	83.09%
Honey bee toxicity	-	0.9732	97.32%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.9000	90.00%
Fish aquatic toxicity	+	0.9904	99.04%

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	89.37%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.09%	95.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.29%	93.56%
CHEMBL3194	P02766	Transthyretin	84.40%	90.71%
CHEMBL2581	P07339	Cathepsin D	84.22%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.31%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.69%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.30%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585066
• LOTUS: LTS0186909
• wikiData: Q77382182