Corallorazine B

Details

• Internal ID: ff3b3145-439c-4cc5-b705-4dc855fe1e84
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
• IUPAC Name: methyl 2-[[(2E,4Z)-7-methylocta-2,4-dienoyl]amino]prop-2-enoate
• InChI: InChI=1S/C13H19NO3/c1-10(2)8-6-5-7-9-12(15)14-11(3)13(16)17-4/h5-7,9-10H,3,8H2,1-2,4H3,(H,14,15)/b6-5-,9-7+
• InChI Key: KJNYYUAWYKCJQS-BZWSEGBZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₉NO₃
• Molecular Weight: 237.29 g/mol
• Exact Mass: 237.13649347 g/mol
• Topological Polar Surface Area (TPSA): 55.40 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 1.95
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9744	97.44%
Caco-2	+	0.5447	54.47%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6681	66.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9148	91.48%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8286	82.86%
P-glycoprotein inhibitior	-	0.9340	93.40%
P-glycoprotein substrate	-	0.8622	86.22%
CYP3A4 substrate	-	0.5356	53.56%
CYP2C9 substrate	-	0.6123	61.23%
CYP2D6 substrate	-	0.8992	89.92%
CYP3A4 inhibition	-	0.7251	72.51%
CYP2C9 inhibition	-	0.6893	68.93%
CYP2C19 inhibition	-	0.8633	86.33%
CYP2D6 inhibition	-	0.9418	94.18%
CYP1A2 inhibition	-	0.7333	73.33%
CYP2C8 inhibition	-	0.8810	88.10%
CYP inhibitory promiscuity	-	0.7507	75.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5992	59.92%
Carcinogenicity (trinary)	Non-required	0.5498	54.98%
Eye corrosion	-	0.8512	85.12%
Eye irritation	-	0.5694	56.94%
Skin irritation	-	0.8009	80.09%
Skin corrosion	-	0.9688	96.88%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5316	53.16%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.5159	51.59%
skin sensitisation	-	0.8593	85.93%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.8000	80.00%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.6099	60.99%
Acute Oral Toxicity (c)	III	0.5623	56.23%
Estrogen receptor binding	-	0.6611	66.11%
Androgen receptor binding	-	0.7793	77.93%
Thyroid receptor binding	-	0.5656	56.56%
Glucocorticoid receptor binding	+	0.5615	56.15%
Aromatase binding	+	0.7035	70.35%
PPAR gamma	-	0.6606	66.06%
Honey bee toxicity	-	0.6293	62.93%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9025	90.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	94.88%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.44%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.09%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.04%	94.45%
CHEMBL2581	P07339	Cathepsin D	88.48%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.81%	96.47%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.48%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.23%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.78%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.03%	94.33%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.01%	97.47%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.80%	89.34%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.72%	95.71%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.32%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.91%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102362357
• LOTUS: LTS0003542
• wikiData: Q105141898