Phomaligadione B

Details

• Internal ID: 94b032ef-81d0-4282-b060-d0a5fa52388f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > M-benzoquinones
• IUPAC Name: [(1R)-4-methoxy-1,3-dimethyl-2,6-dioxocyclohex-3-en-1-yl] 2-methylbutanoate
• InChI: InChI=1S/C14H20O5/c1-6-8(2)13(17)19-14(4)11(15)7-10(18-5)9(3)12(14)16/h8H,6-7H2,1-5H3/t8?,14-/m1/s1
• InChI Key: NYKNLDBQDASCRB-NVDIHYKVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₅
• Molecular Weight: 268.30 g/mol
• Exact Mass: 268.13107373 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.80
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	+	0.6037	60.37%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7747	77.47%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.8827	88.27%
OATP1B3 inhibitior	+	0.9556	95.56%
MATE1 inhibitior	-	0.5600	56.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7979	79.79%
P-glycoprotein inhibitior	-	0.8033	80.33%
P-glycoprotein substrate	-	0.8660	86.60%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	0.5872	58.72%
CYP2D6 substrate	-	0.8962	89.62%
CYP3A4 inhibition	-	0.7843	78.43%
CYP2C9 inhibition	-	0.9346	93.46%
CYP2C19 inhibition	-	0.7732	77.32%
CYP2D6 inhibition	-	0.9181	91.81%
CYP1A2 inhibition	-	0.8845	88.45%
CYP2C8 inhibition	-	0.8369	83.69%
CYP inhibitory promiscuity	-	0.8611	86.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6997	69.97%
Carcinogenicity (trinary)	Non-required	0.5693	56.93%
Eye corrosion	-	0.9612	96.12%
Eye irritation	+	0.5501	55.01%
Skin irritation	-	0.7336	73.36%
Skin corrosion	-	0.9804	98.04%
Ames mutagenesis	-	0.7054	70.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5166	51.66%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.5988	59.88%
skin sensitisation	-	0.5375	53.75%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	-	0.6207	62.07%
Acute Oral Toxicity (c)	IV	0.4757	47.57%
Estrogen receptor binding	+	0.6341	63.41%
Androgen receptor binding	-	0.5959	59.59%
Thyroid receptor binding	-	0.6600	66.00%
Glucocorticoid receptor binding	+	0.5713	57.13%
Aromatase binding	-	0.5884	58.84%
PPAR gamma	-	0.7446	74.46%
Honey bee toxicity	-	0.9151	91.51%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9693	96.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.28%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.30%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.27%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.83%	98.95%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	90.36%	85.30%
CHEMBL2996	Q05655	Protein kinase C delta	89.16%	97.79%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.68%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	88.23%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.07%	85.14%
CHEMBL1937	Q92769	Histone deacetylase 2	84.12%	94.75%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.23%	92.68%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.45%	86.33%
CHEMBL2535	P11166	Glucose transporter	80.18%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588059
• LOTUS: LTS0104715
• wikiData: Q105187543