Microdiplanol

Details

• Internal ID: b76a4c3a-bd37-4f85-98f5-b1082097e117
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoyl derivatives
• IUPAC Name: 2-(2-hydroxyethyl)-3-methoxybenzaldehyde
• InChI: InChI=1S/C10H12O3/c1-13-10-4-2-3-8(7-12)9(10)5-6-11/h2-4,7,11H,5-6H2,1H3
• InChI Key: JDDAFBRBRLVHFY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₃
• Molecular Weight: 180.20 g/mol
• Exact Mass: 180.078644241 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.04
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.8536	85.36%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.9415	94.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7531	75.31%
OATP1B3 inhibitior	+	0.9586	95.86%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9607	96.07%
P-glycoprotein inhibitior	-	0.9812	98.12%
P-glycoprotein substrate	-	0.8539	85.39%
CYP3A4 substrate	-	0.5577	55.77%
CYP2C9 substrate	-	0.6150	61.50%
CYP2D6 substrate	-	0.7215	72.15%
CYP3A4 inhibition	-	0.8984	89.84%
CYP2C9 inhibition	-	0.9392	93.92%
CYP2C19 inhibition	-	0.7500	75.00%
CYP2D6 inhibition	-	0.9534	95.34%
CYP1A2 inhibition	-	0.5871	58.71%
CYP2C8 inhibition	-	0.6360	63.60%
CYP inhibitory promiscuity	-	0.8579	85.79%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8310	83.10%
Carcinogenicity (trinary)	Non-required	0.7023	70.23%
Eye corrosion	-	0.8552	85.52%
Eye irritation	+	0.9911	99.11%
Skin irritation	+	0.5892	58.92%
Skin corrosion	-	0.9599	95.99%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4572	45.72%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.6216	62.16%
skin sensitisation	-	0.6065	60.65%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.6595	65.95%
Acute Oral Toxicity (c)	III	0.7689	76.89%
Estrogen receptor binding	-	0.7230	72.30%
Androgen receptor binding	-	0.7960	79.60%
Thyroid receptor binding	-	0.6457	64.57%
Glucocorticoid receptor binding	-	0.7974	79.74%
Aromatase binding	-	0.8869	88.69%
PPAR gamma	-	0.8076	80.76%
Honey bee toxicity	-	0.9455	94.55%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7255	72.55%
Fish aquatic toxicity	-	0.7361	73.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.22%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.83%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.71%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.80%	96.00%
CHEMBL2581	P07339	Cathepsin D	90.61%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.77%	86.92%
CHEMBL1255126	O15151	Protein Mdm4	84.40%	90.20%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	83.88%	98.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.25%	99.17%
CHEMBL2535	P11166	Glucose transporter	82.96%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.00%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586629
• LOTUS: LTS0114142
• wikiData: Q77510682