CID 146682261

Details

• Internal ID: 2ac69386-eddb-4824-a0f4-a046342679b2
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: (3R)-6-(2,6-dihydroxybenzoyl)-7-hydroxy-3-(hydroxymethyl)-2,2,9-trimethyl-3H-1,4-benzodioxepin-5-one
• InChI: InChI=1S/C20H20O8/c1-9-7-12(24)15(17(25)14-10(22)5-4-6-11(14)23)16-18(9)28-20(2,3)13(8-21)27-19(16)26/h4-7,13,21-24H,8H2,1-3H3/t13-/m1/s1
• InChI Key: XYHZGPFDILKYJO-CYBMUJFWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₈
• Molecular Weight: 388.40 g/mol
• Exact Mass: 388.11581759 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.03
• H-Bond Acceptor: 8
• 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	+	0.9348	93.48%
Caco-2	-	0.5913	59.13%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6236	62.36%
OATP2B1 inhibitior	-	0.5724	57.24%
OATP1B1 inhibitior	+	0.8687	86.87%
OATP1B3 inhibitior	+	0.8364	83.64%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5534	55.34%
P-glycoprotein inhibitior	-	0.4805	48.05%
P-glycoprotein substrate	-	0.7224	72.24%
CYP3A4 substrate	+	0.5722	57.22%
CYP2C9 substrate	+	0.6085	60.85%
CYP2D6 substrate	-	0.8502	85.02%
CYP3A4 inhibition	-	0.9237	92.37%
CYP2C9 inhibition	-	0.8214	82.14%
CYP2C19 inhibition	-	0.8976	89.76%
CYP2D6 inhibition	-	0.9360	93.60%
CYP1A2 inhibition	-	0.7936	79.36%
CYP2C8 inhibition	+	0.4849	48.49%
CYP inhibitory promiscuity	-	0.8943	89.43%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6741	67.41%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.7086	70.86%
Skin irritation	-	0.7910	79.10%
Skin corrosion	-	0.9369	93.69%
Ames mutagenesis	+	0.5346	53.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.6020	60.20%
Micronuclear	-	0.5767	57.67%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8092	80.92%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5367	53.67%
Acute Oral Toxicity (c)	III	0.5626	56.26%
Estrogen receptor binding	+	0.8927	89.27%
Androgen receptor binding	+	0.7453	74.53%
Thyroid receptor binding	+	0.5872	58.72%
Glucocorticoid receptor binding	+	0.8100	81.00%
Aromatase binding	+	0.5824	58.24%
PPAR gamma	+	0.8063	80.63%
Honey bee toxicity	-	0.8883	88.83%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9625	96.25%

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	98.41%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.87%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	92.51%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.34%	89.00%
CHEMBL2581	P07339	Cathepsin D	88.48%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.99%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.45%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	87.37%	97.79%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.23%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.53%	99.15%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.68%	91.07%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.87%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682261
• LOTUS: LTS0263484
• wikiData: Q105344494