Reticulone

Details

• Internal ID: 69a03052-e677-492e-b0bb-c183a708345a
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 3,4-dihydroxy-2-methoxy-6-(2-oxopropyl)benzaldehyde
• InChI: InChI=1S/C11H12O5/c1-6(13)3-7-4-9(14)10(15)11(16-2)8(7)5-12/h4-5,14-15H,3H2,1-2H3
• InChI Key: CXFLZKRCHJUUNK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₅
• Molecular Weight: 224.21 g/mol
• Exact Mass: 224.06847348 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 1.05
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8790	87.90%
Caco-2	+	0.6086	60.86%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8557	85.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8184	81.84%
OATP1B3 inhibitior	+	0.9608	96.08%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9509	95.09%
P-glycoprotein inhibitior	-	0.9667	96.67%
P-glycoprotein substrate	-	0.9111	91.11%
CYP3A4 substrate	-	0.5897	58.97%
CYP2C9 substrate	-	0.8087	80.87%
CYP2D6 substrate	-	0.7863	78.63%
CYP3A4 inhibition	-	0.8643	86.43%
CYP2C9 inhibition	-	0.8557	85.57%
CYP2C19 inhibition	-	0.5759	57.59%
CYP2D6 inhibition	-	0.5325	53.25%
CYP1A2 inhibition	+	0.6846	68.46%
CYP2C8 inhibition	-	0.7244	72.44%
CYP inhibitory promiscuity	-	0.9269	92.69%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7428	74.28%
Carcinogenicity (trinary)	Non-required	0.6489	64.89%
Eye corrosion	-	0.8861	88.61%
Eye irritation	+	0.8842	88.42%
Skin irritation	-	0.7100	71.00%
Skin corrosion	-	0.8365	83.65%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6668	66.68%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	-	0.5314	53.14%
skin sensitisation	-	0.6656	66.56%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.7377	73.77%
Acute Oral Toxicity (c)	III	0.6277	62.77%
Estrogen receptor binding	+	0.6075	60.75%
Androgen receptor binding	-	0.6974	69.74%
Thyroid receptor binding	-	0.7547	75.47%
Glucocorticoid receptor binding	-	0.4783	47.83%
Aromatase binding	-	0.6870	68.70%
PPAR gamma	-	0.6207	62.07%
Honey bee toxicity	-	0.9350	93.50%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9122	91.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	98.14%	98.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.08%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.58%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.53%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.01%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.56%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.21%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.96%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.87%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.19%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586695
• LOTUS: LTS0131893
• wikiData: Q77512403