Phomaligol A1

Details

• Internal ID: a68db1e2-5dc7-4367-b31c-c5812c91f641
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > M-benzoquinones
• IUPAC Name: [(1R,5S)-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] 2-methylbutanoate
• InChI: InChI=1S/C14H20O6/c1-6-8(2)11(16)20-14(4)9(15)7-10(19-5)13(3,18)12(14)17/h7-8,18H,6H2,1-5H3/t8?,13-,14+/m0/s1
• InChI Key: DWJRXSZPSOQYDZ-AZGGKPGBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₆
• Molecular Weight: 284.30 g/mol
• Exact Mass: 284.12598835 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.77
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9758	97.58%
Caco-2	+	0.5960	59.60%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7993	79.93%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.8172	81.72%
OATP1B3 inhibitior	+	0.9510	95.10%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8158	81.58%
P-glycoprotein inhibitior	-	0.8387	83.87%
P-glycoprotein substrate	-	0.8208	82.08%
CYP3A4 substrate	+	0.5178	51.78%
CYP2C9 substrate	-	0.8047	80.47%
CYP2D6 substrate	-	0.8881	88.81%
CYP3A4 inhibition	-	0.8734	87.34%
CYP2C9 inhibition	-	0.9209	92.09%
CYP2C19 inhibition	-	0.9094	90.94%
CYP2D6 inhibition	-	0.9211	92.11%
CYP1A2 inhibition	-	0.9497	94.97%
CYP2C8 inhibition	-	0.8899	88.99%
CYP inhibitory promiscuity	-	0.9374	93.74%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7076	70.76%
Carcinogenicity (trinary)	Non-required	0.5583	55.83%
Eye corrosion	-	0.9453	94.53%
Eye irritation	-	0.7901	79.01%
Skin irritation	-	0.7108	71.08%
Skin corrosion	-	0.9673	96.73%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6549	65.49%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	-	0.5336	53.36%
skin sensitisation	+	0.4763	47.63%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.5902	59.02%
Acute Oral Toxicity (c)	III	0.5627	56.27%
Estrogen receptor binding	+	0.8152	81.52%
Androgen receptor binding	+	0.5665	56.65%
Thyroid receptor binding	-	0.5506	55.06%
Glucocorticoid receptor binding	+	0.6722	67.22%
Aromatase binding	+	0.5966	59.66%
PPAR gamma	-	0.7110	71.10%
Honey bee toxicity	-	0.9267	92.67%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9545	95.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.06%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.61%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.25%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	92.00%	83.82%
CHEMBL2581	P07339	Cathepsin D	91.44%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.23%	85.14%
CHEMBL1937	Q92769	Histone deacetylase 2	88.24%	94.75%
CHEMBL221	P23219	Cyclooxygenase-1	88.05%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.42%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	86.22%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.11%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.52%	97.25%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.30%	91.07%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.42%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.27%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15265875
• LOTUS: LTS0184995
• wikiData: Q77383887