Natalenamide A

Details

• Internal ID: e986d96a-e3d0-483e-88eb-0bc43ba69d55
• 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-3,6,9-trioxo-8-propan-2-yl-1,4,7-triazonan-2-yl]propanoic acid
• InChI: InChI=1S/C19H25N3O5/c1-11(2)16-19(27)20-13(8-9-15(23)24)17(25)21-14(18(26)22-16)10-12-6-4-3-5-7-12/h3-7,11,13-14,16H,8-10H2,1-2H3,(H,20,27)(H,21,25)(H,22,26)(H,23,24)/t13-,14-,16-/m0/s1
• InChI Key: CTCHFPZQWNZVNJ-DZKIICNBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₅N₃O₅
• Molecular Weight: 375.40 g/mol
• Exact Mass: 375.17942091 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 0.22
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7927	79.27%
Caco-2	-	0.7806	78.06%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8202	82.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9152	91.52%
OATP1B3 inhibitior	+	0.9412	94.12%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9390	93.90%
BSEP inhibitior	-	0.5468	54.68%
P-glycoprotein inhibitior	-	0.7475	74.75%
P-glycoprotein substrate	-	0.5820	58.20%
CYP3A4 substrate	-	0.5568	55.68%
CYP2C9 substrate	+	0.6168	61.68%
CYP2D6 substrate	-	0.8707	87.07%
CYP3A4 inhibition	-	0.9178	91.78%
CYP2C9 inhibition	-	0.9636	96.36%
CYP2C19 inhibition	-	0.9395	93.95%
CYP2D6 inhibition	-	0.9649	96.49%
CYP1A2 inhibition	-	0.9617	96.17%
CYP2C8 inhibition	-	0.8658	86.58%
CYP inhibitory promiscuity	-	0.9806	98.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9011	90.11%
Carcinogenicity (trinary)	Non-required	0.7416	74.16%
Eye corrosion	-	0.9937	99.37%
Eye irritation	-	0.9970	99.70%
Skin irritation	-	0.8127	81.27%
Skin corrosion	-	0.9346	93.46%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3648	36.48%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8970	89.70%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.8471	84.71%
Acute Oral Toxicity (c)	III	0.6478	64.78%
Estrogen receptor binding	-	0.5551	55.51%
Androgen receptor binding	-	0.5996	59.96%
Thyroid receptor binding	-	0.6873	68.73%
Glucocorticoid receptor binding	+	0.5508	55.08%
Aromatase binding	-	0.6547	65.47%
PPAR gamma	-	0.5505	55.05%
Honey bee toxicity	-	0.9612	96.12%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.6036	60.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.24%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	97.06%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.05%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.76%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	94.21%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.30%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.08%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.95%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.57%	95.50%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.78%	97.64%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.31%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.22%	99.17%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.77%	90.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.54%	94.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684094
• LOTUS: LTS0045880
• wikiData: Q104969704