Xylariacyclone A

Details

• Internal ID: f2a640ce-0754-4966-958c-7828712273fe
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: (4R,5S,6R)-6-(2,4-dihydroxy-5-methoxy-3-methylphenoxy)-4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one
• InChI: InChI=1S/C16H20O8/c1-7-12(18)9(22-3)6-10(13(7)19)24-15-8(17)5-11(23-4)14(20)16(15,2)21/h5-6,14-15,18-21H,1-4H3/t14-,15-,16-/m0/s1
• InChI Key: BXTKFJOTXLUZOE-JYJNAYRXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₈
• Molecular Weight: 340.32 g/mol
• Exact Mass: 340.11581759 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.39
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9725	97.25%
Caco-2	+	0.5949	59.49%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7494	74.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8316	83.16%
OATP1B3 inhibitior	+	0.9595	95.95%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6656	66.56%
P-glycoprotein inhibitior	-	0.8215	82.15%
P-glycoprotein substrate	-	0.6774	67.74%
CYP3A4 substrate	+	0.6017	60.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8357	83.57%
CYP3A4 inhibition	-	0.5870	58.70%
CYP2C9 inhibition	-	0.7257	72.57%
CYP2C19 inhibition	-	0.5939	59.39%
CYP2D6 inhibition	-	0.9085	90.85%
CYP1A2 inhibition	+	0.6857	68.57%
CYP2C8 inhibition	-	0.6192	61.92%
CYP inhibitory promiscuity	+	0.5928	59.28%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8377	83.77%
Carcinogenicity (trinary)	Non-required	0.6117	61.17%
Eye corrosion	-	0.9671	96.71%
Eye irritation	-	0.8549	85.49%
Skin irritation	-	0.6613	66.13%
Skin corrosion	-	0.8858	88.58%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5177	51.77%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.6408	64.08%
skin sensitisation	-	0.6070	60.70%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.6069	60.69%
Acute Oral Toxicity (c)	III	0.6734	67.34%
Estrogen receptor binding	+	0.8490	84.90%
Androgen receptor binding	+	0.6129	61.29%
Thyroid receptor binding	+	0.7872	78.72%
Glucocorticoid receptor binding	+	0.7174	71.74%
Aromatase binding	-	0.5072	50.72%
PPAR gamma	+	0.5604	56.04%
Honey bee toxicity	-	0.7805	78.05%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9742	97.42%

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	98.05%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	95.43%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.13%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.71%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.70%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.32%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.00%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.83%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.86%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.20%	94.45%
CHEMBL1871	P10275	Androgen Receptor	83.83%	96.43%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.57%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.18%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73334205
• LOTUS: LTS0276250
• wikiData: Q104948320