Zoumbericin B

Details

• Internal ID: e86ff905-422a-4ac6-a705-d8e16977e1c8
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-[(3-hydroxyphenyl)methyl]-4-methoxypyran-2-one
• InChI: InChI=1S/C13H12O4/c1-16-11-7-12(17-13(15)8-11)6-9-3-2-4-10(14)5-9/h2-5,7-8,14H,6H2,1H3
• InChI Key: XYDXKLHQMFAOHH-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₄
• Molecular Weight: 232.23 g/mol
• Exact Mass: 232.07355886 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.94
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 6-[(3-hydroxyphenyl)methyl]-4-methoxypyran-2-one
• 6-((3-hydroxyphenyl)methyl)-4-methoxypyran-2-one
• RefChem:196273
• CHEMBL4870891
• CHEBI:213119

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9133	91.33%
Caco-2	+	0.9201	92.01%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8496	84.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8750	87.50%
OATP1B3 inhibitior	+	0.9726	97.26%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9002	90.02%
P-glycoprotein inhibitior	-	0.8128	81.28%
P-glycoprotein substrate	-	0.8728	87.28%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	0.5401	54.01%
CYP2D6 substrate	-	0.8390	83.90%
CYP3A4 inhibition	-	0.6829	68.29%
CYP2C9 inhibition	-	0.5527	55.27%
CYP2C19 inhibition	+	0.6771	67.71%
CYP2D6 inhibition	-	0.8271	82.71%
CYP1A2 inhibition	-	0.5449	54.49%
CYP2C8 inhibition	+	0.4456	44.56%
CYP inhibitory promiscuity	+	0.5262	52.62%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8224	82.24%
Carcinogenicity (trinary)	Non-required	0.5017	50.17%
Eye corrosion	-	0.9429	94.29%
Eye irritation	+	0.7840	78.40%
Skin irritation	-	0.6924	69.24%
Skin corrosion	-	0.9721	97.21%
Ames mutagenesis	-	0.5237	52.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6362	63.62%
Micronuclear	+	0.6759	67.59%
Hepatotoxicity	+	0.5774	57.74%
skin sensitisation	-	0.9617	96.17%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6042	60.42%
Acute Oral Toxicity (c)	III	0.6913	69.13%
Estrogen receptor binding	+	0.6529	65.29%
Androgen receptor binding	+	0.7754	77.54%
Thyroid receptor binding	-	0.6388	63.88%
Glucocorticoid receptor binding	+	0.7410	74.10%
Aromatase binding	+	0.7024	70.24%
PPAR gamma	+	0.7182	71.82%
Honey bee toxicity	-	0.9098	90.98%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.6735	67.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.53%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.27%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.11%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.83%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.67%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.68%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	93.02%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.36%	95.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.14%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.06%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.84%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.41%	99.17%
CHEMBL2535	P11166	Glucose transporter	83.36%	98.75%
CHEMBL4208	P20618	Proteasome component C5	82.86%	90.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.97%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590556
• LOTUS: LTS0159697
• wikiData: Q104201449