Corallorazine A

Details

• Internal ID: e6a74582-0d58-4f64-86b9-4644fb2ddf8b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (5R)-5-hydroxy-1-methyl-3-methylidene-4-[(2E,4Z)-7-methylocta-2,4-dienoyl]piperazin-2-one
• InChI: InChI=1S/C15H22N2O3/c1-11(2)8-6-5-7-9-13(18)17-12(3)15(20)16(4)10-14(17)19/h5-7,9,11,14,19H,3,8,10H2,1-2,4H3/b6-5-,9-7+/t14-/m1/s1
• InChI Key: CRDXJANTTRAPQL-UYNZRAEUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂N₂O₃
• Molecular Weight: 278.35 g/mol
• Exact Mass: 278.16304257 g/mol
• Topological Polar Surface Area (TPSA): 60.90 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.28
• 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	+	0.9285	92.85%
Caco-2	+	0.6690	66.90%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7941	79.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9103	91.03%
OATP1B3 inhibitior	+	0.9239	92.39%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.4821	48.21%
P-glycoprotein inhibitior	-	0.9411	94.11%
P-glycoprotein substrate	-	0.7534	75.34%
CYP3A4 substrate	+	0.5567	55.67%
CYP2C9 substrate	-	0.6228	62.28%
CYP2D6 substrate	-	0.8896	88.96%
CYP3A4 inhibition	-	0.8257	82.57%
CYP2C9 inhibition	-	0.9331	93.31%
CYP2C19 inhibition	-	0.8648	86.48%
CYP2D6 inhibition	-	0.9395	93.95%
CYP1A2 inhibition	-	0.8473	84.73%
CYP2C8 inhibition	-	0.9604	96.04%
CYP inhibitory promiscuity	-	0.9929	99.29%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5951	59.51%
Eye corrosion	-	0.9742	97.42%
Eye irritation	-	0.9642	96.42%
Skin irritation	-	0.7015	70.15%
Skin corrosion	-	0.8989	89.89%
Ames mutagenesis	-	0.7554	75.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.8515	85.15%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7070	70.70%
Acute Oral Toxicity (c)	III	0.6436	64.36%
Estrogen receptor binding	-	0.6504	65.04%
Androgen receptor binding	-	0.5731	57.31%
Thyroid receptor binding	-	0.7035	70.35%
Glucocorticoid receptor binding	-	0.4764	47.64%
Aromatase binding	+	0.5745	57.45%
PPAR gamma	+	0.6296	62.96%
Honey bee toxicity	-	0.9147	91.47%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.7647	76.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.93%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.34%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	91.67%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	89.31%	90.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.13%	96.47%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.10%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.55%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.74%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.05%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.56%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588289
• LOTUS: LTS0019046
• wikiData: Q104968491