Scopulamide

Details

• Internal ID: dffd6fa8-7879-4cbd-a9da-f88c88b59e0e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids
• IUPAC Name: (2S)-2-[(4-butanoyl-3-methoxy-5-methylbenzoyl)amino]-3-hydroxypropanoic acid
• InChI: InChI=1S/C16H21NO6/c1-4-5-12(19)14-9(2)6-10(7-13(14)23-3)15(20)17-11(8-18)16(21)22/h6-7,11,18H,4-5,8H2,1-3H3,(H,17,20)(H,21,22)/t11-/m0/s1
• InChI Key: UERRLUZGPOHSRG-NSHDSACASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₁NO₆
• Molecular Weight: 323.34 g/mol
• Exact Mass: 323.13688739 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.16
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9259	92.59%
Caco-2	-	0.6325	63.25%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7880	78.80%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9055	90.55%
OATP1B3 inhibitior	+	0.9244	92.44%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8163	81.63%
P-glycoprotein inhibitior	-	0.9151	91.51%
P-glycoprotein substrate	-	0.5786	57.86%
CYP3A4 substrate	-	0.5147	51.47%
CYP2C9 substrate	-	0.6111	61.11%
CYP2D6 substrate	-	0.8544	85.44%
CYP3A4 inhibition	-	0.7410	74.10%
CYP2C9 inhibition	-	0.6931	69.31%
CYP2C19 inhibition	-	0.7653	76.53%
CYP2D6 inhibition	-	0.8528	85.28%
CYP1A2 inhibition	-	0.6915	69.15%
CYP2C8 inhibition	-	0.6438	64.38%
CYP inhibitory promiscuity	-	0.9466	94.66%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8310	83.10%
Carcinogenicity (trinary)	Non-required	0.7332	73.32%
Eye corrosion	-	0.9936	99.36%
Eye irritation	-	0.9616	96.16%
Skin irritation	-	0.8457	84.57%
Skin corrosion	-	0.9642	96.42%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5284	52.84%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	-	0.5946	59.46%
skin sensitisation	-	0.8783	87.83%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7506	75.06%
Acute Oral Toxicity (c)	III	0.7632	76.32%
Estrogen receptor binding	-	0.5243	52.43%
Androgen receptor binding	-	0.7037	70.37%
Thyroid receptor binding	-	0.5264	52.64%
Glucocorticoid receptor binding	-	0.5051	50.51%
Aromatase binding	-	0.5664	56.64%
PPAR gamma	+	0.5462	54.62%
Honey bee toxicity	-	0.9203	92.03%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.4729	47.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	95.77%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	95.44%	90.20%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.48%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	93.36%	90.17%
CHEMBL2581	P07339	Cathepsin D	91.54%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.28%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.07%	95.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.62%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.66%	97.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.88%	93.56%
CHEMBL2535	P11166	Glucose transporter	83.56%	98.75%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.73%	81.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.41%	95.50%
CHEMBL4040	P28482	MAP kinase ERK2	81.25%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.07%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.27%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132526851
• LOTUS: LTS0158247
• wikiData: Q77373862