2-methyl-1-[2,4,6-trihydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]propan-1-one

Details

• Internal ID: 55289d97-c708-40f6-b393-547200479e76
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 2-methyl-1-[2,4,6-trihydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]propan-1-one
• InChI: InChI=1S/C15H20O5/c1-7(2)10(16)5-9-11(17)6-12(18)13(15(9)20)14(19)8(3)4/h6,8,10,16-18,20H,1,5H2,2-4H3/t10-/m1/s1
• InChI Key: NALTXFSVVIXIDO-SNVBAGLBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₅
• Molecular Weight: 280.32 g/mol
• Exact Mass: 280.13107373 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.12
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9940	99.40%
Caco-2	-	0.5823	58.23%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7393	73.93%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.8339	83.39%
OATP1B3 inhibitior	+	0.9525	95.25%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8707	87.07%
P-glycoprotein inhibitior	-	0.9179	91.79%
P-glycoprotein substrate	-	0.8411	84.11%
CYP3A4 substrate	-	0.6003	60.03%
CYP2C9 substrate	-	0.5976	59.76%
CYP2D6 substrate	-	0.8175	81.75%
CYP3A4 inhibition	+	0.6362	63.62%
CYP2C9 inhibition	+	0.5911	59.11%
CYP2C19 inhibition	+	0.7343	73.43%
CYP2D6 inhibition	-	0.8059	80.59%
CYP1A2 inhibition	+	0.7035	70.35%
CYP2C8 inhibition	-	0.9198	91.98%
CYP inhibitory promiscuity	+	0.5245	52.45%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8193	81.93%
Carcinogenicity (trinary)	Non-required	0.7639	76.39%
Eye corrosion	-	0.9644	96.44%
Eye irritation	-	0.4800	48.00%
Skin irritation	-	0.6348	63.48%
Skin corrosion	-	0.8633	86.33%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5133	51.33%
Micronuclear	-	0.6182	61.82%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	+	0.7666	76.66%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7962	79.62%
Acute Oral Toxicity (c)	III	0.6951	69.51%
Estrogen receptor binding	+	0.5790	57.90%
Androgen receptor binding	-	0.6606	66.06%
Thyroid receptor binding	+	0.7037	70.37%
Glucocorticoid receptor binding	+	0.6821	68.21%
Aromatase binding	-	0.5721	57.21%
PPAR gamma	+	0.7053	70.53%
Honey bee toxicity	-	0.9242	92.42%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.9900	99.00%

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	98.50%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.84%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.11%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.04%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	89.53%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.04%	97.21%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.41%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.93%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.52%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.52%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.16%	96.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.18%	100.00%

Plants that contains it

• Helichrysum gymnocomum

Cross-Links

• PubChem: 163048548
• LOTUS: LTS0171154
• wikiData: Q105176399