Monodictyphenone

Details

• Internal ID: c11b9010-ff7e-43ad-bf59-27ddd7cdfd09
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: 2-(2,6-dihydroxybenzoyl)-3-hydroxy-5-methylbenzoic acid
• SMILES (Canonical): CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=CC=C2O)O)C(=O)O
• SMILES (Isomeric): CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=CC=C2O)O)C(=O)O
• InChI: InChI=1S/C15H12O6/c1-7-5-8(15(20)21)12(11(18)6-7)14(19)13-9(16)3-2-4-10(13)17/h2-6,16-18H,1H3,(H,20,21)
• InChI Key: UMNWQJSVQOCNEM-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₆
• Molecular Weight: 288.25 g/mol
• Exact Mass: 288.06338810 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.04
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

• 2-(2,6-dihydroxybenzoyl)-3-hydroxy-5-methylbenzoic acid
• CHEMBL373394
• CHEBI:64398
• BDBM50204913
• Q27133262
• 865625-70-3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9530	95.30%
Caco-2	+	0.5959	59.59%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Mitochondria	0.8962	89.62%
OATP2B1 inhibitior	-	0.6876	68.76%
OATP1B1 inhibitior	+	0.9574	95.74%
OATP1B3 inhibitior	+	0.8511	85.11%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7352	73.52%
P-glycoprotein inhibitior	-	0.9180	91.80%
P-glycoprotein substrate	-	0.9537	95.37%
CYP3A4 substrate	-	0.7091	70.91%
CYP2C9 substrate	+	0.5085	50.85%
CYP2D6 substrate	-	0.9033	90.33%
CYP3A4 inhibition	-	0.7909	79.09%
CYP2C9 inhibition	+	0.7780	77.80%
CYP2C19 inhibition	-	0.8666	86.66%
CYP2D6 inhibition	-	0.9203	92.03%
CYP1A2 inhibition	-	0.8441	84.41%
CYP2C8 inhibition	-	0.7575	75.75%
CYP inhibitory promiscuity	-	0.7871	78.71%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7256	72.56%
Carcinogenicity (trinary)	Non-required	0.7880	78.80%
Eye corrosion	-	0.9902	99.02%
Eye irritation	+	0.8609	86.09%
Skin irritation	+	0.5192	51.92%
Skin corrosion	-	0.6914	69.14%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7990	79.90%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.8940	89.40%
skin sensitisation	-	0.7676	76.76%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.4737	47.37%
Acute Oral Toxicity (c)	III	0.5326	53.26%
Estrogen receptor binding	+	0.6688	66.88%
Androgen receptor binding	+	0.6514	65.14%
Thyroid receptor binding	-	0.6337	63.37%
Glucocorticoid receptor binding	+	0.8846	88.46%
Aromatase binding	-	0.5777	57.77%
PPAR gamma	+	0.7854	78.54%
Honey bee toxicity	-	0.9820	98.20%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	+	0.9909	99.09%

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	94.85%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.45%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.74%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.03%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.65%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.53%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.84%	93.56%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	84.66%	81.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.49%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.89%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.48%	93.03%
CHEMBL2535	P11166	Glucose transporter	80.33%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16114922
• LOTUS: LTS0097106
• wikiData: Q27133262