Phomalichenone B

Details

• Internal ID: af55e119-087b-4094-b2c4-c910b76a4459
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-[2,4-dihydroxy-3-(2-hydroxyethyl)-6-methoxyphenyl]-4-hydroxybutan-1-one
• SMILES (Canonical): COC1=C(C(=C(C(=C1)O)CCO)O)C(=O)CCCO
• SMILES (Isomeric): COC1=C(C(=C(C(=C1)O)CCO)O)C(=O)CCCO
• InChI: InChI=1S/C13H18O6/c1-19-11-7-10(17)8(4-6-15)13(18)12(11)9(16)3-2-5-14/h7,14-15,17-18H,2-6H2,1H3
• InChI Key: HLOMDEKOWLNBOC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₆
• Molecular Weight: 270.28 g/mol
• Exact Mass: 270.11033829 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.60
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9313	93.13%
Caco-2	+	0.6812	68.12%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8716	87.16%
OATP2B1 inhibitior	-	0.8498	84.98%
OATP1B1 inhibitior	+	0.7493	74.93%
OATP1B3 inhibitior	+	0.9615	96.15%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8933	89.33%
P-glycoprotein inhibitior	-	0.9052	90.52%
P-glycoprotein substrate	-	0.6844	68.44%
CYP3A4 substrate	-	0.5201	52.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7770	77.70%
CYP3A4 inhibition	-	0.8179	81.79%
CYP2C9 inhibition	-	0.7759	77.59%
CYP2C19 inhibition	-	0.7507	75.07%
CYP2D6 inhibition	-	0.9186	91.86%
CYP1A2 inhibition	+	0.6751	67.51%
CYP2C8 inhibition	+	0.5777	57.77%
CYP inhibitory promiscuity	-	0.8170	81.70%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.7388	73.88%
Eye corrosion	-	0.9758	97.58%
Eye irritation	+	0.7199	71.99%
Skin irritation	-	0.6824	68.24%
Skin corrosion	-	0.9506	95.06%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6809	68.09%
Micronuclear	-	0.8323	83.23%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.7150	71.50%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7289	72.89%
Acute Oral Toxicity (c)	III	0.8009	80.09%
Estrogen receptor binding	+	0.7224	72.24%
Androgen receptor binding	-	0.5798	57.98%
Thyroid receptor binding	-	0.6508	65.08%
Glucocorticoid receptor binding	+	0.7531	75.31%
Aromatase binding	-	0.6696	66.96%
PPAR gamma	+	0.7440	74.40%
Honey bee toxicity	-	0.9411	94.11%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.9004	90.04%
Fish aquatic toxicity	-	0.7344	73.44%

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	96.66%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.33%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.60%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.47%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.80%	86.92%
CHEMBL2581	P07339	Cathepsin D	89.05%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	88.19%	90.20%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.63%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.57%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.67%	95.56%
CHEMBL3194	P02766	Transthyretin	83.65%	90.71%
CHEMBL4208	P20618	Proteasome component C5	81.86%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.52%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589546
• LOTUS: LTS0151234
• wikiData: Q104167980