Zoumbericin A

Details

• Internal ID: 18ad1ede-a1f6-4d7d-af50-59aec2adcf79
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: 6-[(2-benzoyl-3-hydroxyphenyl)methyl]-4-methoxypyran-2-one
• InChI: InChI=1S/C20H16O5/c1-24-15-11-16(25-18(22)12-15)10-14-8-5-9-17(21)19(14)20(23)13-6-3-2-4-7-13/h2-9,11-12,21H,10H2,1H3
• InChI Key: DNUHQFAXBJROCV-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₆O₅
• Molecular Weight: 336.30 g/mol
• Exact Mass: 336.09977361 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.18
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• CHEMBL4866971

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8619	86.19%
Caco-2	+	0.7383	73.83%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8927	89.27%
OATP2B1 inhibitior	-	0.7236	72.36%
OATP1B1 inhibitior	+	0.9097	90.97%
OATP1B3 inhibitior	+	0.9729	97.29%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6742	67.42%
P-glycoprotein inhibitior	-	0.4562	45.62%
P-glycoprotein substrate	-	0.8407	84.07%
CYP3A4 substrate	-	0.5188	51.88%
CYP2C9 substrate	+	0.6546	65.46%
CYP2D6 substrate	-	0.8446	84.46%
CYP3A4 inhibition	-	0.7984	79.84%
CYP2C9 inhibition	+	0.5561	55.61%
CYP2C19 inhibition	-	0.5453	54.53%
CYP2D6 inhibition	-	0.8239	82.39%
CYP1A2 inhibition	-	0.6847	68.47%
CYP2C8 inhibition	+	0.6342	63.42%
CYP inhibitory promiscuity	-	0.5980	59.80%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8524	85.24%
Carcinogenicity (trinary)	Non-required	0.6261	62.61%
Eye corrosion	-	0.9772	97.72%
Eye irritation	-	0.8089	80.89%
Skin irritation	-	0.7725	77.25%
Skin corrosion	-	0.9654	96.54%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6607	66.07%
Micronuclear	+	0.7059	70.59%
Hepatotoxicity	+	0.6033	60.33%
skin sensitisation	-	0.9717	97.17%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.5740	57.40%
Acute Oral Toxicity (c)	III	0.4299	42.99%
Estrogen receptor binding	+	0.9020	90.20%
Androgen receptor binding	+	0.8221	82.21%
Thyroid receptor binding	-	0.6767	67.67%
Glucocorticoid receptor binding	+	0.6449	64.49%
Aromatase binding	+	0.5337	53.37%
PPAR gamma	+	0.8732	87.32%
Honey bee toxicity	-	0.9223	92.23%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.8849	88.49%

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	98.33%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.47%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.35%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	95.61%	95.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.60%	99.15%
CHEMBL2581	P07339	Cathepsin D	92.25%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.10%	94.73%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.55%	91.07%
CHEMBL2535	P11166	Glucose transporter	89.60%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.59%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.43%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.57%	99.23%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	84.22%	87.67%
CHEMBL4208	P20618	Proteasome component C5	83.31%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.28%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.75%	96.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.47%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590555
• LOTUS: LTS0098650
• wikiData: Q103818561