Methyl 2-[2,6-bis(oxidanyl)phenyl]carbonyl-5-methyl-3,6-bis(oxidanyl)benzoate

Details

• Internal ID: 06f08e2d-bdf5-49a8-8327-1fb6c13a8ad2
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: methyl 2-(2,6-dihydroxybenzoyl)-3,6-dihydroxy-5-methylbenzoate
• SMILES (Canonical): CC1=CC(=C(C(=C1O)C(=O)OC)C(=O)C2=C(C=CC=C2O)O)O
• SMILES (Isomeric): CC1=CC(=C(C(=C1O)C(=O)OC)C(=O)C2=C(C=CC=C2O)O)O
• InChI: InChI=1S/C16H14O7/c1-7-6-10(19)12(13(14(7)20)16(22)23-2)15(21)11-8(17)4-3-5-9(11)18/h3-6,17-20H,1-2H3
• InChI Key: RHLYWFLKBXEUTQ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₇
• Molecular Weight: 318.28 g/mol
• Exact Mass: 318.07395278 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 1.84
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

• Orbiophenone A
• 0ER

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9447	94.47%
Caco-2	+	0.5345	53.45%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8821	88.21%
OATP2B1 inhibitior	-	0.5649	56.49%
OATP1B1 inhibitior	+	0.9300	93.00%
OATP1B3 inhibitior	-	0.2469	24.69%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6185	61.85%
P-glycoprotein inhibitior	-	0.7665	76.65%
P-glycoprotein substrate	-	0.9009	90.09%
CYP3A4 substrate	-	0.5060	50.60%
CYP2C9 substrate	-	0.8052	80.52%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.8435	84.35%
CYP2C9 inhibition	+	0.5056	50.56%
CYP2C19 inhibition	-	0.7732	77.32%
CYP2D6 inhibition	-	0.8863	88.63%
CYP1A2 inhibition	-	0.5638	56.38%
CYP2C8 inhibition	+	0.5540	55.40%
CYP inhibitory promiscuity	-	0.6754	67.54%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7256	72.56%
Carcinogenicity (trinary)	Non-required	0.7611	76.11%
Eye corrosion	-	0.9818	98.18%
Eye irritation	+	0.7402	74.02%
Skin irritation	-	0.7537	75.37%
Skin corrosion	-	0.9097	90.97%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7856	78.56%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.6285	62.85%
skin sensitisation	-	0.9477	94.77%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6391	63.91%
Acute Oral Toxicity (c)	II	0.5182	51.82%
Estrogen receptor binding	+	0.7884	78.84%
Androgen receptor binding	+	0.6673	66.73%
Thyroid receptor binding	-	0.5386	53.86%
Glucocorticoid receptor binding	+	0.9057	90.57%
Aromatase binding	-	0.5790	57.90%
PPAR gamma	+	0.6692	66.92%
Honey bee toxicity	-	0.9742	97.42%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9868	98.68%

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	95.52%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	91.80%	94.73%
CHEMBL2581	P07339	Cathepsin D	89.01%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.35%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.74%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.38%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.96%	96.09%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.04%	93.65%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.03%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.93%	94.00%
CHEMBL2535	P11166	Glucose transporter	82.27%	98.75%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.60%	93.03%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	80.53%	95.70%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682249
• LOTUS: LTS0254069
• wikiData: Q105236480