Scalbucillin C

Details

• Internal ID: cf871bba-2c89-49d2-9faf-07b4b11f01ab
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: methyl 5-[(E)-hex-4-enoyl]-4-hydroxy-2-methoxybenzoate
• InChI: InChI=1S/C15H18O5/c1-4-5-6-7-12(16)10-8-11(15(18)20-3)14(19-2)9-13(10)17/h4-5,8-9,17H,6-7H2,1-3H3/b5-4+
• InChI Key: TYNWXXSKCMXGSO-SNAWJCMRSA-N
• Popularity: 2 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): 72.80 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.73
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• methyl 5-[(E)-hex-4-enoyl]-4-hydroxy-2-methoxybenzoate
• methyl 5-((E)-hex-4-enoyl)-4-hydroxy-2-methoxybenzoate
• RefChem:181667
• CHEBI:210303
• NSC790859
• NSC-790859

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9724	97.24%
Caco-2	+	0.9436	94.36%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8946	89.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8102	81.02%
OATP1B3 inhibitior	+	0.9169	91.69%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6704	67.04%
P-glycoprotein inhibitior	-	0.8296	82.96%
P-glycoprotein substrate	-	0.8194	81.94%
CYP3A4 substrate	-	0.5392	53.92%
CYP2C9 substrate	-	0.5947	59.47%
CYP2D6 substrate	-	0.8560	85.60%
CYP3A4 inhibition	-	0.8034	80.34%
CYP2C9 inhibition	-	0.8563	85.63%
CYP2C19 inhibition	-	0.5798	57.98%
CYP2D6 inhibition	-	0.8412	84.12%
CYP1A2 inhibition	-	0.7228	72.28%
CYP2C8 inhibition	-	0.6679	66.79%
CYP inhibitory promiscuity	-	0.8152	81.52%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7152	71.52%
Carcinogenicity (trinary)	Non-required	0.7486	74.86%
Eye corrosion	-	0.9762	97.62%
Eye irritation	+	0.5243	52.43%
Skin irritation	-	0.7502	75.02%
Skin corrosion	-	0.9531	95.31%
Ames mutagenesis	-	0.7178	71.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.5421	54.21%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5758	57.58%
skin sensitisation	-	0.8611	86.11%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.4758	47.58%
Acute Oral Toxicity (c)	III	0.5057	50.57%
Estrogen receptor binding	+	0.7378	73.78%
Androgen receptor binding	-	0.8632	86.32%
Thyroid receptor binding	-	0.5279	52.79%
Glucocorticoid receptor binding	+	0.6280	62.80%
Aromatase binding	+	0.5706	57.06%
PPAR gamma	+	0.6646	66.46%
Honey bee toxicity	-	0.9045	90.45%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9700	97.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.68%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.32%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.19%	99.17%
CHEMBL2535	P11166	Glucose transporter	87.83%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.18%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	86.61%	90.20%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.43%	96.00%
CHEMBL4208	P20618	Proteasome component C5	84.56%	90.00%
CHEMBL2581	P07339	Cathepsin D	83.67%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.11%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.21%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.55%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588253
• LOTUS: LTS0239072
• wikiData: Q105267607