Natalenamide B

Details

• Internal ID: e2356416-dac7-452e-9dc5-b33602834d89
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 3-[(2S,5S,8S)-5-benzyl-8-(2-methylpropyl)-3,6,9-trioxo-1,4,7-triazonan-2-yl]propanoic acid
• InChI: InChI=1S/C20H27N3O5/c1-12(2)10-15-19(27)21-14(8-9-17(24)25)18(26)23-16(20(28)22-15)11-13-6-4-3-5-7-13/h3-7,12,14-16H,8-11H2,1-2H3,(H,21,27)(H,22,28)(H,23,26)(H,24,25)/t14-,15-,16-/m0/s1
• InChI Key: NCUTXAUIYRLLMG-JYJNAYRXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₇N₃O₅
• Molecular Weight: 389.40 g/mol
• Exact Mass: 389.19507097 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 0.61
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8465	84.65%
Caco-2	-	0.7195	71.95%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7768	77.68%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9183	91.83%
OATP1B3 inhibitior	+	0.9377	93.77%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9640	96.40%
BSEP inhibitior	+	0.7068	70.68%
P-glycoprotein inhibitior	-	0.6803	68.03%
P-glycoprotein substrate	-	0.5437	54.37%
CYP3A4 substrate	-	0.5595	55.95%
CYP2C9 substrate	+	0.6168	61.68%
CYP2D6 substrate	-	0.8707	87.07%
CYP3A4 inhibition	-	0.9148	91.48%
CYP2C9 inhibition	-	0.9539	95.39%
CYP2C19 inhibition	-	0.9112	91.12%
CYP2D6 inhibition	-	0.9605	96.05%
CYP1A2 inhibition	-	0.9530	95.30%
CYP2C8 inhibition	-	0.8687	86.87%
CYP inhibitory promiscuity	-	0.9819	98.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8811	88.11%
Carcinogenicity (trinary)	Non-required	0.7332	73.32%
Eye corrosion	-	0.9934	99.34%
Eye irritation	-	0.9941	99.41%
Skin irritation	-	0.8066	80.66%
Skin corrosion	-	0.9338	93.38%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4605	46.05%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8895	88.95%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.8267	82.67%
Acute Oral Toxicity (c)	III	0.6506	65.06%
Estrogen receptor binding	-	0.6021	60.21%
Androgen receptor binding	-	0.5261	52.61%
Thyroid receptor binding	-	0.6910	69.10%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.6099	60.99%
PPAR gamma	-	0.5294	52.94%
Honey bee toxicity	-	0.9531	95.31%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.4137	41.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.43%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	98.41%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.61%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.73%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	92.66%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.27%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.02%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.93%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.40%	95.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.11%	96.47%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.10%	97.64%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.09%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.58%	94.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684095
• LOTUS: LTS0124262
• wikiData: Q105177377