Enalin B

Details

• Internal ID: 583ed80d-7453-47df-900b-6851947c8a0c
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropanes
• IUPAC Name: 1-(5-hydroxy-2-methylphenyl)propane-1,2-dione
• SMILES (Canonical): CC1=C(C=C(C=C1)O)C(=O)C(=O)C
• SMILES (Isomeric): CC1=C(C=C(C=C1)O)C(=O)C(=O)C
• InChI: InChI=1S/C10H10O3/c1-6-3-4-8(12)5-9(6)10(13)7(2)11/h3-5,12H,1-2H3
• InChI Key: JGBKUPPZCCZOMT-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₃
• Molecular Weight: 178.18 g/mol
• Exact Mass: 178.062994177 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.47
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

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	+	0.5541	55.41%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.9443	94.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9324	93.24%
OATP1B3 inhibitior	+	0.9621	96.21%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9511	95.11%
P-glycoprotein inhibitior	-	0.9766	97.66%
P-glycoprotein substrate	-	0.9028	90.28%
CYP3A4 substrate	-	0.6656	66.56%
CYP2C9 substrate	-	0.8092	80.92%
CYP2D6 substrate	-	0.8201	82.01%
CYP3A4 inhibition	-	0.9235	92.35%
CYP2C9 inhibition	-	0.9332	93.32%
CYP2C19 inhibition	-	0.9053	90.53%
CYP2D6 inhibition	-	0.8929	89.29%
CYP1A2 inhibition	-	0.6800	68.00%
CYP2C8 inhibition	-	0.8049	80.49%
CYP inhibitory promiscuity	-	0.9281	92.81%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7308	73.08%
Carcinogenicity (trinary)	Non-required	0.6487	64.87%
Eye corrosion	+	0.9147	91.47%
Eye irritation	+	0.9929	99.29%
Skin irritation	+	0.9015	90.15%
Skin corrosion	+	0.6894	68.94%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7962	79.62%
Micronuclear	+	0.5592	55.92%
Hepatotoxicity	+	0.7440	74.40%
skin sensitisation	+	0.8070	80.70%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.5917	59.17%
Acute Oral Toxicity (c)	III	0.9053	90.53%
Estrogen receptor binding	-	0.9216	92.16%
Androgen receptor binding	-	0.5304	53.04%
Thyroid receptor binding	-	0.8420	84.20%
Glucocorticoid receptor binding	-	0.7331	73.31%
Aromatase binding	-	0.8167	81.67%
PPAR gamma	-	0.9133	91.33%
Honey bee toxicity	-	0.9750	97.50%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	+	0.9230	92.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.69%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.40%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.51%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.98%	95.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.41%	90.93%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.76%	93.65%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.21%	96.09%
CHEMBL4208	P20618	Proteasome component C5	81.02%	90.00%
CHEMBL2535	P11166	Glucose transporter	80.57%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102372456
• LOTUS: LTS0143243
• wikiData: Q77371450