Iso-monodictyphenone

Details

• Internal ID: a5e342b1-50b1-4f4a-b7af-0c5771ff3b2b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: 3-(2,6-dihydroxybenzoyl)-2-hydroxy-5-methylbenzoic acid
• InChI: InChI=1S/C15H12O6/c1-7-5-8(13(18)9(6-7)15(20)21)14(19)12-10(16)3-2-4-11(12)17/h2-6,16-18H,1H3,(H,20,21)
• InChI Key: KNTHDBSPDWUDHE-UHFFFAOYSA-N
• Popularity: 2 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

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9530	95.30%
Caco-2	-	0.6097	60.97%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8962	89.62%
OATP2B1 inhibitior	-	0.5495	54.95%
OATP1B1 inhibitior	+	0.9368	93.68%
OATP1B3 inhibitior	+	0.8511	85.11%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7554	75.54%
P-glycoprotein inhibitior	-	0.9429	94.29%
P-glycoprotein substrate	-	0.9510	95.10%
CYP3A4 substrate	-	0.6897	68.97%
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	-	0.7348	73.48%
CYP inhibitory promiscuity	-	0.7871	78.71%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7256	72.56%
Carcinogenicity (trinary)	Non-required	0.7880	78.80%
Eye corrosion	-	0.9902	99.02%
Eye irritation	+	0.7519	75.19%
Skin irritation	+	0.5192	51.92%
Skin corrosion	-	0.6914	69.14%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8675	86.75%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.9065	90.65%
skin sensitisation	-	0.7676	76.76%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.7210	72.10%
Acute Oral Toxicity (c)	III	0.5326	53.26%
Estrogen receptor binding	+	0.7789	77.89%
Androgen receptor binding	+	0.5605	56.05%
Thyroid receptor binding	-	0.6043	60.43%
Glucocorticoid receptor binding	+	0.7397	73.97%
Aromatase binding	-	0.5476	54.76%
PPAR gamma	+	0.7856	78.56%
Honey bee toxicity	-	0.9843	98.43%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.8600	86.00%
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	95.25%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.68%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.39%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.62%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.42%	86.33%
CHEMBL3194	P02766	Transthyretin	85.79%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.45%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.90%	99.15%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.84%	93.56%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.42%	81.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.37%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.32%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102138421
• LOTUS: LTS0230744
• wikiData: Q77280367