2-[(2,2-Dimethyl-5-oxooxolan-3-yl)methyl]-4,5-dihydroxy-3-methylbenzaldehyde

Details

• Internal ID: 76a2b60a-5381-408f-8290-d31550c340d6
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes
• IUPAC Name: 2-[(2,2-dimethyl-5-oxooxolan-3-yl)methyl]-4,5-dihydroxy-3-methylbenzaldehyde
• InChI: InChI=1S/C15H18O5/c1-8-11(9(7-16)4-12(17)14(8)19)5-10-6-13(18)20-15(10,2)3/h4,7,10,17,19H,5-6H2,1-3H3
• InChI Key: HXGWMHPGGNLWCA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₅
• Molecular Weight: 278.30 g/mol
• Exact Mass: 278.11542367 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.10
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8853	88.53%
Caco-2	+	0.7567	75.67%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8329	83.29%
OATP2B1 inhibitior	-	0.7178	71.78%
OATP1B1 inhibitior	-	0.3297	32.97%
OATP1B3 inhibitior	+	0.9197	91.97%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8002	80.02%
P-glycoprotein inhibitior	-	0.9309	93.09%
P-glycoprotein substrate	-	0.8363	83.63%
CYP3A4 substrate	+	0.5467	54.67%
CYP2C9 substrate	-	0.5906	59.06%
CYP2D6 substrate	-	0.8671	86.71%
CYP3A4 inhibition	-	0.7341	73.41%
CYP2C9 inhibition	-	0.7393	73.93%
CYP2C19 inhibition	-	0.7685	76.85%
CYP2D6 inhibition	-	0.9057	90.57%
CYP1A2 inhibition	-	0.5865	58.65%
CYP2C8 inhibition	-	0.5788	57.88%
CYP inhibitory promiscuity	-	0.8052	80.52%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8611	86.11%
Carcinogenicity (trinary)	Non-required	0.6008	60.08%
Eye corrosion	-	0.9810	98.10%
Eye irritation	-	0.6460	64.60%
Skin irritation	-	0.6633	66.33%
Skin corrosion	-	0.7827	78.27%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5180	51.80%
Micronuclear	-	0.6741	67.41%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.6865	68.65%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6235	62.35%
Acute Oral Toxicity (c)	III	0.6118	61.18%
Estrogen receptor binding	+	0.7225	72.25%
Androgen receptor binding	+	0.5930	59.30%
Thyroid receptor binding	-	0.6432	64.32%
Glucocorticoid receptor binding	+	0.8486	84.86%
Aromatase binding	+	0.6046	60.46%
PPAR gamma	+	0.6613	66.13%
Honey bee toxicity	-	0.9137	91.37%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9705	97.05%

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	99.24%	91.11%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	96.39%	98.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.89%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.54%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.64%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.12%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.76%	89.00%
CHEMBL4208	P20618	Proteasome component C5	87.81%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	86.48%	94.73%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	85.55%	85.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.28%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	83.76%	91.49%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.86%	90.71%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.08%	92.94%

Plants that contains it

• Lycianthes marlipoensis

Cross-Links

• PubChem: 162966559
• LOTUS: LTS0056119
• wikiData: Q105035000