Deoxyenterocin

Details

• Internal ID: bf42ed8a-7da6-4f4c-9d55-5fcaaa338860
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: (2S,3S)-2-benzoyl-1,3,8-trihydroxy-9-(4-methoxy-6-oxopyran-2-yl)-5-oxatricyclo[4.3.1.03,8]decan-4-one
• InChI: InChI=1S/C22H20O9/c1-29-12-7-14(31-15(23)8-12)17-20(26)9-13-10-21(17,27)22(28,19(25)30-13)18(20)16(24)11-5-3-2-4-6-11/h2-8,13,17-18,26-28H,9-10H2,1H3/t13?,17?,18-,20?,21?,22+/m0/s1
• InChI Key: UTKCEZMWSNDCMR-QUPZREFSSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₀O₉
• Molecular Weight: 428.40 g/mol
• Exact Mass: 428.11073221 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.16
• H-Bond Acceptor: 9
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• Deoxyenterocin
• J-002168

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7290	72.90%
Caco-2	-	0.7392	73.92%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6009	60.09%
OATP2B1 inhibitior	-	0.5778	57.78%
OATP1B1 inhibitior	+	0.8900	89.00%
OATP1B3 inhibitior	+	0.9673	96.73%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6889	68.89%
P-glycoprotein inhibitior	-	0.4569	45.69%
P-glycoprotein substrate	-	0.6055	60.55%
CYP3A4 substrate	+	0.6059	60.59%
CYP2C9 substrate	+	0.6167	61.67%
CYP2D6 substrate	-	0.8436	84.36%
CYP3A4 inhibition	-	0.6558	65.58%
CYP2C9 inhibition	-	0.9350	93.50%
CYP2C19 inhibition	-	0.7754	77.54%
CYP2D6 inhibition	-	0.8958	89.58%
CYP1A2 inhibition	-	0.9387	93.87%
CYP2C8 inhibition	+	0.5284	52.84%
CYP inhibitory promiscuity	-	0.9687	96.87%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4756	47.56%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9163	91.63%
Skin irritation	-	0.7523	75.23%
Skin corrosion	-	0.9223	92.23%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5234	52.34%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8963	89.63%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.6473	64.73%
Acute Oral Toxicity (c)	III	0.3796	37.96%
Estrogen receptor binding	+	0.8515	85.15%
Androgen receptor binding	+	0.7920	79.20%
Thyroid receptor binding	-	0.4890	48.90%
Glucocorticoid receptor binding	+	0.6488	64.88%
Aromatase binding	+	0.6359	63.59%
PPAR gamma	+	0.7489	74.89%
Honey bee toxicity	-	0.8605	86.05%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8848	88.48%

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	96.00%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.43%	95.56%
CHEMBL4208	P20618	Proteasome component C5	91.24%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.01%	86.33%
CHEMBL2535	P11166	Glucose transporter	90.80%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.76%	99.23%
CHEMBL2581	P07339	Cathepsin D	90.10%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.38%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.43%	91.07%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.16%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.35%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.83%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.35%	95.89%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	80.26%	92.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16216913
• LOTUS: LTS0027495
• wikiData: Q105278847